1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene

C49H66 — CID 159227161

IUPAC1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2
InChIInChI=1S/2C14H20.C12H16.C9H10/c1-2-3-4-5-6-12-7-8-13-9-10-14(13)11-12;1-3-5-6-7-9-14-11-8-10-13(4-2)12-14;1-3-5-7-12-9-6-8-11(4-2)10-12;1-3-9-6-4-5-8(2)7-9/h7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;4,6,8-10H,2-3,5,7H2,1H3;3-7H,1H2,2H3
InChIKeyKSKYOFQUCRPGBB-UHFFFAOYSA-N
MW655.07 g/mol
LogP14.67
Rot. Bonds16

About 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene

1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 159227161) has the molecular formula C49H66 and a molecular weight of 655.07 g/mol. Its IUPAC name is 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID159227161
Molecular FormulaC49H66
Molecular Weight655.07 g/mol
Exact Mass654.52
IUPAC Name1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESC=Cc1cccc(C)c1.C=Cc1cccc(CCCC)c1.C=Cc1cccc(CCCCCC)c1.CCCCCCc1ccc2c(c1)CC2
InChIInChI=1S/2C14H20.C12H16.C9H10/c1-2-3-4-5-6-12-7-8-13-9-10-14(13)11-12;1-3-5-6-7-9-14-11-8-10-13(4-2)12-14;1-3-5-7-12-9-6-8-11(4-2)10-12;1-3-9-6-4-5-8(2)7-9/h7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;4,6,8-10H,2-3,5,7H2,1H3;3-7H,1H2,2H3
InChIKeyKSKYOFQUCRPGBB-UHFFFAOYSA-N
XLogP14.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.07
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[8-(3-methylphenyl)octyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58151344
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
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-ethenyl-3-[6-(4-ethenylphenyl)hexyl]benzene
CID 91200175
ethane;1-methyl-3-pentylbenzene
CID 143267779
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802
1-ethenyl-3-methylbenzene
CID 7529
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
1-ethenyl-4-hexylbenzene
CID 21225742
1,3-di(tetradecyl)benzene
CID 91053224
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 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) is 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[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.
What is the InChIKey of 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is KSKYOFQUCRPGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H20.C12H16.C9H10/c1-2-3-4-5-6-12-7-8-13-9-10-14(13)11-12;1-3-5-6-7-9-14-11-8-10-13(4-2)12-14;1-3-5-7-12-9-6-8-11(4-2)10-12;1-3-9-6-4-5-8(2)7-9/h7-8,11H,2-6,9-10H2,1H3;4,8,10-12H,2-3,5-7,9H2,1H3;4,6,8-10H,2-3,5,7H2,1H3;3-7H,1H2,2H3.
What are the key properties of 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene?
1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 655.07 g/mol, XLogP of 14.67, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethenylbenzene;1-ethenyl-3-hexylbenzene;1-ethenyl-3-methylbenzene;3-hexylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 159227161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).