1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile

C29H41NO — CID 70406866

IUPAC1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCCCCCCOC1(CCC2(C#N)CCCC(C)C2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C29H41NO/c1-3-4-5-6-10-22-31-29(21-20-28(24-30)17-11-12-25(2)23-28)18-15-27(16-19-29)26-13-8-7-9-14-26/h7-9,13-16,18,25H,3-6,10-12,17,19-23H2,1-2H3
InChIKeyOZVHBWURVAGWAJ-UHFFFAOYSA-N
MW419.65 g/mol
LogP8.26
Rot. Bonds11

About 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile

1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 70406866) has the molecular formula C29H41NO and a molecular weight of 419.65 g/mol. Its IUPAC name is 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID70406866
Molecular FormulaC29H41NO
Molecular Weight419.65 g/mol
Exact Mass419.32
IUPAC Name1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCCCCCCCOC1(CCC2(C#N)CCCC(C)C2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C29H41NO/c1-3-4-5-6-10-22-31-29(21-20-28(24-30)17-11-12-25(2)23-28)18-15-27(16-19-29)26-13-8-7-9-14-26/h7-9,13-16,18,25H,3-6,10-12,17,19-23H2,1-2H3
InChIKeyOZVHBWURVAGWAJ-UHFFFAOYSA-N
XLogP8.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile (CID 70406866) is 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile is CCCCCCCOC1(CCC2(C#N)CCCC(C)C2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is OZVHBWURVAGWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO/c1-3-4-5-6-10-22-31-29(21-20-28(24-30)17-11-12-25(2)23-28)18-15-27(16-19-29)26-13-8-7-9-14-26/h7-9,13-16,18,25H,3-6,10-12,17,19-23H2,1-2H3.
What are the key properties of 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile?
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 419.65 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 70406866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).