3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate

C135H174O10 — CID 159026540

IUPAC3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate
SMILESC=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2.CCCCOC(=O)/C=C/c1ccccc1.CCCCc1ccc2c(c1)CC2.CCCOC(=O)/C=C/c1ccccc1.CCc1ccc2c(c1)CC2.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.Cc1ccc2c(c1)CC2
InChIInChI=1S/C16H22O3.C14H18O3.2C14H20.C13H16O2.C12H14O2.2C12H16.C10H12.2C9H10/c1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;1-16-11-5-6-12-17-14(15)10-9-13-7-3-2-4-8-13;1-2-3-4-5-6-12-7-8-13-9-10-14(13)11-12;1-3-5-6-7-9-14-11-8-10-13(4-2)12-14;1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;1-2-10-14-12(13)9-8-11-6-4-3-5-7-11;1-2-3-4-10-5-6-11-7-8-12(11)9-10;1-3-5-7-12-9-6-8-11(4-2)10-12;1-2-8-3-4-9-5-6-10(9)7-8;1-7-2-3-8-4-5-9(8)6-7;1-3-9-6-4-5-8(2)7-9/h4-6,9-12H,2-3,7-8,13-14H2,1H3;2-4,7-10H,5-6,11-12H2,1H3;7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;4-10H,2-3,11H2,1H3;3-9H,2,10H2,1H3;5-6,9H,2-4,7-8H2,1H3;4,6,8-10H,2-3,5,7H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;3-7H,1H2,2H3/b12-11+;10-9+;;;10-9+;9-8+;;;;;
InChIKeyJUIPZQHOIDJTSJ-VOAJRUFQSA-N
MW1956.87 g/mol
LogP34.06
Rot. Bonds45

About 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate

3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate (PubChem CID 159026540) has the molecular formula C135H174O10 and a molecular weight of 1956.87 g/mol. Its IUPAC name is 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate
PubChem CID159026540
Molecular FormulaC135H174O10
Molecular Weight1956.87 g/mol
Exact Mass1955.31
IUPAC Name3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate
SMILESC=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2.CCCCOC(=O)/C=C/c1ccccc1.CCCCc1ccc2c(c1)CC2.CCCOC(=O)/C=C/c1ccccc1.CCc1ccc2c(c1)CC2.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.Cc1ccc2c(c1)CC2
InChIInChI=1S/C16H22O3.C14H18O3.2C14H20.C13H16O2.C12H14O2.2C12H16.C10H12.2C9H10/c1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;1-16-11-5-6-12-17-14(15)10-9-13-7-3-2-4-8-13;1-2-3-4-5-6-12-7-8-13-9-10-14(13)11-12;1-3-5-6-7-9-14-11-8-10-13(4-2)12-14;1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;1-2-10-14-12(13)9-8-11-6-4-3-5-7-11;1-2-3-4-10-5-6-11-7-8-12(11)9-10;1-3-5-7-12-9-6-8-11(4-2)10-12;1-2-8-3-4-9-5-6-10(9)7-8;1-7-2-3-8-4-5-9(8)6-7;1-3-9-6-4-5-8(2)7-9/h4-6,9-12H,2-3,7-8,13-14H2,1H3;2-4,7-10H,5-6,11-12H2,1H3;7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;4-10H,2-3,11H2,1H3;3-9H,2,10H2,1H3;5-6,9H,2-4,7-8H2,1H3;4,6,8-10H,2-3,5,7H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;3-7H,1H2,2H3/b12-11+;10-9+;;;10-9+;9-8+;;;;;
InChIKeyJUIPZQHOIDJTSJ-VOAJRUFQSA-N
XLogP34.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms145
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001956.87
LogP ≤ 534.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 157373799
1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 159227161
4-methoxybutyl (E)-3-phenylprop-2-enoate;2-methoxyethyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;methoxymethyl (E)-3-phenylprop-2-enoate;5-methoxypentyl (E)-3-phenylprop-2-enoate;3-methoxypropyl (E)-3-phenylprop-2-enoate;octyl (E)-3-phenylprop-2-enoate
CID 159086926
[(E)-6-[3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl]hex-5-enyl] (E)-3-[3-(4-prop-2-enoyloxybutyl)phenyl]prop-2-enoate
CID 166678332
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
styrene;tridecyl prop-2-enoate
CID 70120047
dibutyl but-2-enedioate;styrene
CID 70528436
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
1-(7-methoxyheptyl)-3-methylbenzene
CID 70248389
ethane;[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-propylbenzoate
CID 158080239

Frequently Asked Questions

What is the IUPAC name of 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate (CID 159026540) is 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate is C=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2.CCCCOC(=O)/C=C/c1ccccc1.CCCCc1ccc2c(c1)CC2.CCCOC(=O)/C=C/c1ccccc1.CCc1ccc2c(c1)CC2.COCCCCCCOC(=O)/C=C/c1ccccc1.COCCCCOC(=O)/C=C/c1ccccc1.Cc1ccc2c(c1)CC2.
What is the InChIKey of 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate?
The InChIKey is JUIPZQHOIDJTSJ-VOAJRUFQSA-N. The full InChI is InChI=1S/C16H22O3.C14H18O3.2C14H20.C13H16O2.C12H14O2.2C12H16.C10H12.2C9H10/c1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;1-16-11-5-6-12-17-14(15)10-9-13-7-3-2-4-8-13;1-2-3-4-5-6-12-7-8-13-9-10-14(13)11-12;1-3-5-6-7-9-14-11-8-10-13(4-2)12-14;1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12;1-2-10-14-12(13)9-8-11-6-4-3-5-7-11;1-2-3-4-10-5-6-11-7-8-12(11)9-10;1-3-5-7-12-9-6-8-11(4-2)10-12;1-2-8-3-4-9-5-6-10(9)7-8;1-7-2-3-8-4-5-9(8)6-7;1-3-9-6-4-5-8(2)7-9/h4-6,9-12H,2-3,7-8,13-14H2,1H3;2-4,7-10H,5-6,11-12H2,1H3;7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;4-10H,2-3,11H2,1H3;3-9H,2,10H2,1H3;5-6,9H,2-4,7-8H2,1H3;4,6,8-10H,2-3,5,7H2,1H3;3-4,7H,2,5-6H2,1H3;2-3,6H,4-5H2,1H3;3-7H,1H2,2H3/b12-11+;10-9+;;;10-9+;9-8+;;;;;.
What are the key properties of 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate?
3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate has a molecular weight of 1956.87 g/mol, XLogP of 34.06, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylbicyclo[4.2.0]octa-1(6),2,4-triene;1-butyl-3-ethenylbenzene;butyl (E)-3-phenylprop-2-enoate;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-ethylbicyclo[4.2.0]octa-1(6),2,4-triene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene;4-methoxybutyl (E)-3-phenylprop-2-enoate;6-methoxyhexyl (E)-3-phenylprop-2-enoate;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;propyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 159026540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).