1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile

C13H23NO2 — CID 103376662

IUPAC1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(OCCCO)CC1
InChIInChI=1S/C13H23NO2/c1-11(2)12-4-6-13(10-14,7-5-12)16-9-3-8-15/h11-12,15H,3-9H2,1-2H3
InChIKeyYWOQKOAIZQXEQG-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.49
Rot. Bonds5

About 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 103376662) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID103376662
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(OCCCO)CC1
InChIInChI=1S/C13H23NO2/c1-11(2)12-4-6-13(10-14,7-5-12)16-9-3-8-15/h11-12,15H,3-9H2,1-2H3
InChIKeyYWOQKOAIZQXEQG-UHFFFAOYSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-(3-hydroxypropoxy)cycloheptane-1-carbonitrile
CID 103376556
1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
CID 103376575
1-(2-hydroxyethoxy)-4,4-dimethylcyclohexane-1-carbonitrile
CID 103375901
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(2-methoxyethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 62704486
1-(1-hydroxy-3,3-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79132970
1-methyl-4-propan-2-ylcyclohexan-1-ol;octan-1-ol
CID 156700086
1-decyl-4-propan-2-ylcyclohexane-1-carbonitrile
CID 65424660
1-(4-hydroxy-2,6-dimethylheptan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 114867143
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
3-methyl-1-propan-2-yloxycyclopentane-1-carbonitrile
CID 130993262
1-(dimethylamino)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 62709212

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 103376662) is 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(OCCCO)CC1.
What is the InChIKey of 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is YWOQKOAIZQXEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(2)12-4-6-13(10-14,7-5-12)16-9-3-8-15/h11-12,15H,3-9H2,1-2H3.
What are the key properties of 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 225.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropoxy)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 103376662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).