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

C96H126O3 — CID 157373799

IUPAC3-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
SMILESC=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2.CCCCc1ccc2c(c1)CC2.CCc1ccc2c(c1)CC2.COCCCCCCOC(=O)/C=C/c1ccccc1.Cc1ccc2c(c1)CC2
InChIInChI=1S/C16H22O3.2C14H20.2C12H16.C10H12.2C9H10/c1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;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;1-2-3-4-10-5-6-11-7-8-12(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;7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;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+;;;;;;;
InChIKeyBKBQPKYWRXLBBS-BMYKQXDNSA-N
MW1328.06 g/mol
LogP25.69
Rot. Bonds29

About 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

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 (PubChem CID 157373799) has the molecular formula C96H126O3 and a molecular weight of 1328.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID157373799
Molecular FormulaC96H126O3
Molecular Weight1328.06 g/mol
Exact Mass1326.97
IUPAC Name3-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
SMILESC=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2.CCCCc1ccc2c(c1)CC2.CCc1ccc2c(c1)CC2.COCCCCCCOC(=O)/C=C/c1ccccc1.Cc1ccc2c(c1)CC2
InChIInChI=1S/C16H22O3.2C14H20.2C12H16.C10H12.2C9H10/c1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;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;1-2-3-4-10-5-6-11-7-8-12(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;7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;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+;;;;;;;
InChIKeyBKBQPKYWRXLBBS-BMYKQXDNSA-N
XLogP25.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001328.06
LogP ≤ 525.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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;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 with MolForge

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Related Compounds

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
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
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
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2.CCCCc1ccc2c(c1)CC2.CCc1ccc2c(c1)CC2.COCCCCCCOC(=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;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?
The InChIKey is BKBQPKYWRXLBBS-BMYKQXDNSA-N. The full InChI is InChI=1S/C16H22O3.2C14H20.2C12H16.C10H12.2C9H10/c1-18-13-7-2-3-8-14-19-16(17)12-11-15-9-5-4-6-10-15;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;1-2-3-4-10-5-6-11-7-8-12(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;7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;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+;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1328.06 g/mol, XLogP of 25.69, 29 rotatable bonds, 0 hydrogen bond donors, and 3 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;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 is sourced from PubChem (CID 157373799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).