4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene

C30H52 — CID 123654587

IUPAC4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene
SMILESCCCCC=CC1C=CC(CC)C(CCCC)C1C=CC=CCCCCCCCC
InChIInChI=1S/C30H52/c1-5-9-12-14-15-16-17-18-19-21-24-30-28(22-20-13-10-6-2)26-25-27(8-4)29(30)23-11-7-3/h18-22,24-30H,5-17,23H2,1-4H3
InChIKeyUYVORCXDAYTOOC-UHFFFAOYSA-N
MW412.75 g/mol
LogP10.23
Rot. Bonds17

About 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene

4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene (PubChem CID 123654587) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene.

Molecular Properties

Compound Name4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene
PubChem CID123654587
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene
SMILESCCCCC=CC1C=CC(CC)C(CCCC)C1C=CC=CCCCCCCCC
InChIInChI=1S/C30H52/c1-5-9-12-14-15-16-17-18-19-21-24-30-28(22-20-13-10-6-2)26-25-27(8-4)29(30)23-11-7-3/h18-22,24-30H,5-17,23H2,1-4H3
InChIKeyUYVORCXDAYTOOC-UHFFFAOYSA-N
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(dec-1-enyl)-5-hex-1-enyl-6-methylcyclohexene
CID 123527582
(5E,7E)-hexadeca-5,7-diene
CID 13032294
(5Z,7Z)-pentadeca-5,7-diene
CID 14270938
(22E)-heptatetraconta-22,24-diene
CID 56629131
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
(3S,4S)-3-[(E)-dec-1-enyl]-4-heptylcyclopentene
CID 22811219
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
CID 143109204
(2R,3R)-2-butyl-3-tetradeca-1,3,5-trienyloxirane
CID 54182229
(6E)-octadeca-4,6-diene
CID 173243345
5-[(E)-non-1-enyl]cyclopenta-1,3-diene
CID 15399897
methyl 7-[(1S,2S,5S)-2-ethyl-5-oct-1-enylcyclopent-3-en-1-yl]-2,2-dihydroxyhepta-4,5-dienoate
CID 57252041

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene?
The IUPAC name of 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene (CID 123654587) is 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene.
What is the SMILES notation for 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene?
The canonical SMILES for 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene is CCCCC=CC1C=CC(CC)C(CCCC)C1C=CC=CCCCCCCCC.
What is the InChIKey of 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene?
The InChIKey is UYVORCXDAYTOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52/c1-5-9-12-14-15-16-17-18-19-21-24-30-28(22-20-13-10-6-2)26-25-27(8-4)29(30)23-11-7-3/h18-22,24-30H,5-17,23H2,1-4H3.
What are the key properties of 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene?
4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene has a molecular weight of 412.75 g/mol, XLogP of 10.23, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-dodeca-1,3-dienyl-3-ethyl-6-hex-1-enylcyclohexene is sourced from PubChem (CID 123654587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).