1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane

C21H38O — CID 19380508

IUPAC1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane
SMILESCCCC/C=C/C1CCC(CCC2CCC(OC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22-2)17-15-20/h6-7,18-21H,3-5,8-17H2,1-2H3/b7-6+
InChIKeyNLWXLNATHCFGNY-VOTSOKGWSA-N
MW306.53 g/mol
LogP6.52
Rot. Bonds8

About 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane

1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane (PubChem CID 19380508) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane
PubChem CID19380508
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane
SMILESCCCC/C=C/C1CCC(CCC2CCC(OC)CC2)CC1
InChIInChI=1S/C21H38O/c1-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22-2)17-15-20/h6-7,18-21H,3-5,8-17H2,1-2H3/b7-6+
InChIKeyNLWXLNATHCFGNY-VOTSOKGWSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.52
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-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane?
The IUPAC name of 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane (CID 19380508) is 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane.
What is the SMILES notation for 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane?
The canonical SMILES for 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane is CCCC/C=C/C1CCC(CCC2CCC(OC)CC2)CC1.
What is the InChIKey of 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane?
The InChIKey is NLWXLNATHCFGNY-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H38O/c1-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22-2)17-15-20/h6-7,18-21H,3-5,8-17H2,1-2H3/b7-6+.
What are the key properties of 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane?
1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane has a molecular weight of 306.53 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-1-enyl]-4-[2-(4-methoxycyclohexyl)ethyl]cyclohexane is sourced from PubChem (CID 19380508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).