1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile

C16H27NO2 — CID 79934600

IUPAC1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C2(O)CC(C)(C)OC2(C)C)C1
InChIInChI=1S/C16H27NO2/c1-12-7-6-8-15(9-12,11-17)16(18)10-13(2,3)19-14(16,4)5/h12,18H,6-10H2,1-5H3
InChIKeyPGYZXOCFDHLYIO-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.42
Rot. Bonds1

About 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile

1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 79934600) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
PubChem CID79934600
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C2(O)CC(C)(C)OC2(C)C)C1
InChIInChI=1S/C16H27NO2/c1-12-7-6-8-15(9-12,11-17)16(18)10-13(2,3)19-14(16,4)5/h12,18H,6-10H2,1-5H3
InChIKeyPGYZXOCFDHLYIO-UHFFFAOYSA-N
XLogP3.42
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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-hydroxy-2,4,4-trimethylcyclopentyl)-3-methylcyclohexane-1-carbonitrile
CID 106664439
1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79131642
1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79132506
1-(1-hydroxy-2,5-dimethylcyclohexyl)cyclobutane-1-carbonitrile
CID 79131972
1-(3-hydroxyoxolan-3-yl)-3-methylcyclopentane-1-carbonitrile
CID 79131268
tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
CID 79124102
1-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)-3-methylcyclopentane-1-carbonitrile
CID 79130506
(1S)-1-ethynyl-3-methylcyclohexan-1-ol
CID 134930490
trans-(1R,3S)-1-amino-3-methylcyclohexane-1-carbonitrile
CID 30072442
3-methyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 43151562
3-methyl-1-(sulfanylamino)cyclohexane-1-carbonitrile
CID 155238451
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
CID 107450654

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile (CID 79934600) is 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C2(O)CC(C)(C)OC2(C)C)C1.
What is the InChIKey of 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is PGYZXOCFDHLYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-12-7-6-8-15(9-12,11-17)16(18)10-13(2,3)19-14(16,4)5/h12,18H,6-10H2,1-5H3.
What are the key properties of 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile?
1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 265.40 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,5,5-tetramethyloxolan-3-yl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79934600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).