1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane

C22H40O — CID 19380344

IUPAC1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane
SMILESC=CC1CCC(CCC2CCC(OCCCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-5-6-7-18-23-22-16-14-21(15-17-22)13-12-20-10-8-19(4-2)9-11-20/h4,19-22H,2-3,5-18H2,1H3
InChIKeyCONRKTIZSMYNEN-UHFFFAOYSA-N
MW320.56 g/mol
LogP6.91
Rot. Bonds10

About 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane

1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane (PubChem CID 19380344) has the molecular formula C22H40O and a molecular weight of 320.56 g/mol. Its IUPAC name is 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane
PubChem CID19380344
Molecular FormulaC22H40O
Molecular Weight320.56 g/mol
Exact Mass320.31
IUPAC Name1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane
SMILESC=CC1CCC(CCC2CCC(OCCCCCC)CC2)CC1
InChIInChI=1S/C22H40O/c1-3-5-6-7-18-23-22-16-14-21(15-17-22)13-12-20-10-8-19(4-2)9-11-20/h4,19-22H,2-3,5-18H2,1H3
InChIKeyCONRKTIZSMYNEN-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane (CID 19380344) is 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane is C=CC1CCC(CCC2CCC(OCCCCCC)CC2)CC1.
What is the InChIKey of 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane?
The InChIKey is CONRKTIZSMYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O/c1-3-5-6-7-18-23-22-16-14-21(15-17-22)13-12-20-10-8-19(4-2)9-11-20/h4,19-22H,2-3,5-18H2,1H3.
What are the key properties of 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane?
1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane has a molecular weight of 320.56 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[2-(4-hexoxycyclohexyl)ethyl]cyclohexane is sourced from PubChem (CID 19380344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).