1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile

C16H27NO2 — CID 79132506

IUPAC1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCCCC1CC(O)(C2(C#N)CCCC(C)C2)CCO1
InChIInChI=1S/C16H27NO2/c1-3-5-14-11-16(18,8-9-19-14)15(12-17)7-4-6-13(2)10-15/h13-14,18H,3-11H2,1-2H3
InChIKeyPPHZDBLXLNNHOU-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile

1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 79132506) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
PubChem CID79132506
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCCCC1CC(O)(C2(C#N)CCCC(C)C2)CCO1
InChIInChI=1S/C16H27NO2/c1-3-5-14-11-16(18,8-9-19-14)15(12-17)7-4-6-13(2)10-15/h13-14,18H,3-11H2,1-2H3
InChIKeyPPHZDBLXLNNHOU-UHFFFAOYSA-N
XLogP3.42
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79131642
4-[1-(aminomethyl)-3-methylcyclopentyl]-2-propyloxan-4-ol
CID 79123923
1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79131840
3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile
CID 79132162
(2S,4R)-4-methyl-2-propyloxan-4-ol
CID 45083243
1-(3-hydroxyoxolan-3-yl)-3-methylcyclopentane-1-carbonitrile
CID 79131268
1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
CID 79934600
1-(1-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
CID 106664439
4-[4-(aminomethyl)oxan-4-yl]-2-propyloxan-4-ol
CID 79125186
1-(1-hydroxy-4-propylcyclohexyl)cyclobutane-1-carbonitrile
CID 79130247
1-(1-hydroxy-4-propylcyclohexyl)cyclohexane-1-carbonitrile
CID 79130574
3-ethyl-1-(1-hydroxy-4-propylcycloheptyl)cyclopentane-1-carbonitrile
CID 79126672

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile (CID 79132506) is 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile is CCCC1CC(O)(C2(C#N)CCCC(C)C2)CCO1.
What is the InChIKey of 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is PPHZDBLXLNNHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-5-14-11-16(18,8-9-19-14)15(12-17)7-4-6-13(2)10-15/h13-14,18H,3-11H2,1-2H3.
What are the key properties of 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile?
1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 265.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).