1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile

C16H25NO — CID 103277848

IUPAC1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCC1=CC(C)CC(C(O)C2(C#N)CCCCC2)C1
InChIInChI=1S/C16H25NO/c1-12-8-13(2)10-14(9-12)15(18)16(11-17)6-4-3-5-7-16/h8,12,14-15,18H,3-7,9-10H2,1-2H3
InChIKeyPYLWNJNTKMSDKZ-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.81
Rot. Bonds2

About 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile

1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile (PubChem CID 103277848) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
PubChem CID103277848
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
SMILESCC1=CC(C)CC(C(O)C2(C#N)CCCCC2)C1
InChIInChI=1S/C16H25NO/c1-12-8-13(2)10-14(9-12)15(18)16(11-17)6-4-3-5-7-16/h8,12,14-15,18H,3-7,9-10H2,1-2H3
InChIKeyPYLWNJNTKMSDKZ-UHFFFAOYSA-N
XLogP3.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile (CID 103277848) is 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile is CC1=CC(C)CC(C(O)C2(C#N)CCCCC2)C1.
What is the InChIKey of 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
The InChIKey is PYLWNJNTKMSDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12-8-13(2)10-14(9-12)15(18)16(11-17)6-4-3-5-7-16/h8,12,14-15,18H,3-7,9-10H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile?
1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile has a molecular weight of 247.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylcyclohex-3-en-1-yl)-hydroxymethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 103277848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).