1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile

C16H25NO2 — CID 79128577

IUPAC1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C2(O)CCC(=O)CC2)CC1
InChIInChI=1S/C16H25NO2/c1-12(2)13-3-7-15(11-17,8-4-13)16(19)9-5-14(18)6-10-16/h12-13,19H,3-10H2,1-2H3
InChIKeyLDBDSNFLYCKNJU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.22
Rot. Bonds2

About 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79128577) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79128577
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C2(O)CCC(=O)CC2)CC1
InChIInChI=1S/C16H25NO2/c1-12(2)13-3-7-15(11-17,8-4-13)16(19)9-5-14(18)6-10-16/h12-13,19H,3-10H2,1-2H3
InChIKeyLDBDSNFLYCKNJU-UHFFFAOYSA-N
XLogP3.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
CID 79123865
1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 81468362
1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79123575
3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile
CID 79129513
1-(1-hydroxy-3-propan-2-ylcyclobutyl)cyclobutane-1-carbonitrile
CID 103565491
1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79131840
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
CID 107450654
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-methylcyclohexane-1-carbonitrile
CID 79131398
3-(1-hydroxy-3-propan-2-ylcyclobutyl)-1,1-dioxothiolane-3-carbonitrile
CID 103565488

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79128577) is 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(C2(O)CCC(=O)CC2)CC1.
What is the InChIKey of 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is LDBDSNFLYCKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)13-3-7-15(11-17,8-4-13)16(19)9-5-14(18)6-10-16/h12-13,19H,3-10H2,1-2H3.
What are the key properties of 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 263.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79128577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).