1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile

C15H27NO — CID 114280091

IUPAC1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC(C)CCC(C)(O)C1(C#N)CCC(C)CC1
InChIInChI=1S/C15H27NO/c1-12(2)5-8-14(4,17)15(11-16)9-6-13(3)7-10-15/h12-13,17H,5-10H2,1-4H3
InChIKeyJMVATDRBRUMIPC-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.89
Rot. Bonds4

About 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile

1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 114280091) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID114280091
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCC(C)CCC(C)(O)C1(C#N)CCC(C)CC1
InChIInChI=1S/C15H27NO/c1-12(2)5-8-14(4,17)15(11-16)9-6-13(3)7-10-15/h12-13,17H,5-10H2,1-4H3
InChIKeyJMVATDRBRUMIPC-UHFFFAOYSA-N
XLogP3.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile (CID 114280091) is 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile is CC(C)CCC(C)(O)C1(C#N)CCC(C)CC1.
What is the InChIKey of 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is JMVATDRBRUMIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-12(2)5-8-14(4,17)15(11-16)9-6-13(3)7-10-15/h12-13,17H,5-10H2,1-4H3.
What are the key properties of 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile?
1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 237.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-methylhexan-2-yl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 114280091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).