1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene

C40H76 — CID 156749380

IUPAC1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CC)CCC.C=CC1CCC(CCCCC)CC1
InChIInChI=1S/C27H52.C13H24/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4)24-25-27(7-3)22-6-2;1-3-5-6-7-13-10-8-12(4-2)9-11-13/h11-12,27H,4-10,13-25H2,1-3H3;4,12-13H,2-3,5-11H2,1H3/b12-11-;
InChIKeyKHOKLSOPUMVPOX-AFEZEDKISA-N
MW557.05 g/mol
LogP14.75
Rot. Bonds26

About 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene

1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene (PubChem CID 156749380) has the molecular formula C40H76 and a molecular weight of 557.05 g/mol. Its IUPAC name is 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene.

Molecular Properties

Compound Name1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene
PubChem CID156749380
Molecular FormulaC40H76
Molecular Weight557.05 g/mol
Exact Mass556.59
IUPAC Name1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene
SMILESC=C(CCCCCCCCCC/C=C\CCCCC)CCC(CC)CCC.C=CC1CCC(CCCCC)CC1
InChIInChI=1S/C27H52.C13H24/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4)24-25-27(7-3)22-6-2;1-3-5-6-7-13-10-8-12(4-2)9-11-13/h11-12,27H,4-10,13-25H2,1-3H3;4,12-13H,2-3,5-11H2,1H3/b12-11-;
InChIKeyKHOKLSOPUMVPOX-AFEZEDKISA-N
XLogP14.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 514.75
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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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene?
The IUPAC name of 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene (CID 156749380) is 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene.
What is the SMILES notation for 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene?
The canonical SMILES for 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene is C=C(CCCCCCCCCC/C=C\CCCCC)CCC(CC)CCC.C=CC1CCC(CCCCC)CC1.
What is the InChIKey of 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene?
The InChIKey is KHOKLSOPUMVPOX-AFEZEDKISA-N. The full InChI is InChI=1S/C27H52.C13H24/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(4)24-25-27(7-3)22-6-2;1-3-5-6-7-13-10-8-12(4-2)9-11-13/h11-12,27H,4-10,13-25H2,1-3H3;4,12-13H,2-3,5-11H2,1H3/b12-11-;.
What are the key properties of 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene?
1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene has a molecular weight of 557.05 g/mol, XLogP of 14.75, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-pentylcyclohexane;(Z)-21-ethyl-18-methylidenetetracos-6-ene is sourced from PubChem (CID 156749380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).