3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene

C33H62 — CID 143109204

IUPAC3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCC
InChIInChI=1S/C33H62/c1-5-9-13-17-19-23-27-33-30(24-20-15-11-7-3)28-29-31(25-21-18-14-10-6-2)32(33)26-22-16-12-8-4/h19,23,28-33H,5-18,20-22,24-27H2,1-4H3/b23-19+
InChIKeyITMFROMZMBLMAH-FCDQGJHFSA-N
MW458.86 g/mol
LogP11.85
Rot. Bonds22

About 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene

3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene (PubChem CID 143109204) has the molecular formula C33H62 and a molecular weight of 458.86 g/mol. Its IUPAC name is 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene.

Molecular Properties

Compound Name3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
PubChem CID143109204
Molecular FormulaC33H62
Molecular Weight458.86 g/mol
Exact Mass458.49
IUPAC Name3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene
SMILESCCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCC
InChIInChI=1S/C33H62/c1-5-9-13-17-19-23-27-33-30(24-20-15-11-7-3)28-29-31(25-21-18-14-10-6-2)32(33)26-22-16-12-8-4/h19,23,28-33H,5-18,20-22,24-27H2,1-4H3/b23-19+
InChIKeyITMFROMZMBLMAH-FCDQGJHFSA-N
XLogP11.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 511.85
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'}

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Related Compounds

bis(carbon dioxide);3,4-diheptyl-6-hexyl-5-oct-2-enylcyclohexene
CID 162301368
5-heptyl-3-hexyl-6-(6-iodohexyl)-4-[(E)-oct-2-enyl]cyclohexene
CID 142817733
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
3,4,5,6-tetrabutylcyclohexene
CID 21497713
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
(2R,3R)-2-[(Z)-dec-2-enyl]-3-pentyloxirane
CID 100991956
(2R,3R)-2-[(Z)-pentadec-2-enyl]-3-pentyloxirane
CID 100991951
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
(E)-hexadec-6-ene
CID 5352260
tetratriacont-8-ene
CID 123670593

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene?
The IUPAC name of 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene (CID 143109204) is 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene.
What is the SMILES notation for 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene?
The canonical SMILES for 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene is CCCCC/C=C/CC1C(CCCCCC)C=CC(CCCCCCC)C1CCCCCC.
What is the InChIKey of 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene?
The InChIKey is ITMFROMZMBLMAH-FCDQGJHFSA-N. The full InChI is InChI=1S/C33H62/c1-5-9-13-17-19-23-27-33-30(24-20-15-11-7-3)28-29-31(25-21-18-14-10-6-2)32(33)26-22-16-12-8-4/h19,23,28-33H,5-18,20-22,24-27H2,1-4H3/b23-19+.
What are the key properties of 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene?
3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene has a molecular weight of 458.86 g/mol, XLogP of 11.85, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4,6-dihexyl-5-[(E)-oct-2-enyl]cyclohexene is sourced from PubChem (CID 143109204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).