1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene

C34H60 — CID 173156406

IUPAC1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene
SMILESCCCCCCCCC=CCCCCCCCCC1CCCC=C1C1(CCCC)C=CCCC1
InChIInChI=1S/C34H60/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-32-27-22-23-28-33(32)34(29-6-4-2)30-24-20-25-31-34/h12-13,24,28,30,32H,3-11,14-23,25-27,29,31H2,1-2H3
InChIKeyQMBZQRGFVLQPJG-UHFFFAOYSA-N
MW468.85 g/mol
LogP12.06
Rot. Bonds20

About 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene

1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene (PubChem CID 173156406) has the molecular formula C34H60 and a molecular weight of 468.85 g/mol. Its IUPAC name is 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene.

Molecular Properties

Compound Name1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene
PubChem CID173156406
Molecular FormulaC34H60
Molecular Weight468.85 g/mol
Exact Mass468.47
IUPAC Name1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene
SMILESCCCCCCCCC=CCCCCCCCCC1CCCC=C1C1(CCCC)C=CCCC1
InChIInChI=1S/C34H60/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-32-27-22-23-28-33(32)34(29-6-4-2)30-24-20-25-31-34/h12-13,24,28,30,32H,3-11,14-23,25-27,29,31H2,1-2H3
InChIKeyQMBZQRGFVLQPJG-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 512.06
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

3-ethyl-3-(5-hexylcyclopenten-1-yl)cyclohexene
CID 173300064
(6R)-1-iodo-6-pentylcyclohexene
CID 101240522
3,3-dibutylcyclohexene
CID 174543750
8-[(1S,2S)-2-octylcyclopentyl]oct-2-en-1-ol
CID 54030734
3-[(E)-oct-1-enyl]cyclohexene
CID 12576320
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
(2R,6R)-2-methyl-6-[(Z)-pentadec-6-enyl]piperidine
CID 131877830
3-[(E)-docos-5-enyl]oxolane-2,5-dione
CID 101277078
3-[(E)-henicos-10-enyl]oxolane-2,5-dione
CID 101277064
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10572117
1-nonylcyclohex-2-en-1-amine
CID 57359777
1-heptylcyclohex-2-en-1-ol
CID 86052671

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene?
The IUPAC name of 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene (CID 173156406) is 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene.
What is the SMILES notation for 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene?
The canonical SMILES for 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene is CCCCCCCCC=CCCCCCCCCC1CCCC=C1C1(CCCC)C=CCCC1.
What is the InChIKey of 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene?
The InChIKey is QMBZQRGFVLQPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-32-27-22-23-28-33(32)34(29-6-4-2)30-24-20-25-31-34/h12-13,24,28,30,32H,3-11,14-23,25-27,29,31H2,1-2H3.
What are the key properties of 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene?
1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene has a molecular weight of 468.85 g/mol, XLogP of 12.06, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylcyclohex-2-en-1-yl)-6-octadec-9-enylcyclohexene is sourced from PubChem (CID 173156406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).