1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile

C17H29NO2 — CID 79131840

IUPAC1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCC1CC(O)(C2(C#N)CCC(C(C)C)CC2)CCO1
InChIInChI=1S/C17H29NO2/c1-4-15-11-17(19,9-10-20-15)16(12-18)7-5-14(6-8-16)13(2)3/h13-15,19H,4-11H2,1-3H3
InChIKeyDWSOMJBDHLMFSC-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.66
Rot. Bonds3

About 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79131840) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79131840
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCCC1CC(O)(C2(C#N)CCC(C(C)C)CC2)CCO1
InChIInChI=1S/C17H29NO2/c1-4-15-11-17(19,9-10-20-15)16(12-18)7-5-14(6-8-16)13(2)3/h13-15,19H,4-11H2,1-3H3
InChIKeyDWSOMJBDHLMFSC-UHFFFAOYSA-N
XLogP3.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79123575
3-ethyl-1-(4-hydroxy-2-propan-2-yloxan-4-yl)cyclohexane-1-carbonitrile
CID 79132162
1-(1-hydroxy-4,4-dimethylcyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79133079
4-ethyl-1-(1-hydroxy-4-propan-2-ylcycloheptyl)cyclohexane-1-carbonitrile
CID 79123865
1-(4-hydroxy-2-propyloxan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79132506
1-(1-hydroxy-4-propan-2-ylcyclohexyl)cyclobutane-1-carbonitrile
CID 79129220
1-(3-hydroxy-1,5-dimethylpyrrolidin-3-yl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 81468362
3-(1-hydroxy-4-propan-2-ylcyclohexyl)oxolane-3-carbonitrile
CID 79129513
1-(1-hydroxy-4-oxocyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79128577
1-(1-hydroxy-3-propan-2-ylcyclohexyl)cyclohexane-1-carbonitrile
CID 107450654
2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile
CID 103376147
1-(1-hydroxy-3-propan-2-ylcyclobutyl)cyclobutane-1-carbonitrile
CID 103565491

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79131840) is 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile is CCC1CC(O)(C2(C#N)CCC(C(C)C)CC2)CCO1.
What is the InChIKey of 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is DWSOMJBDHLMFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-15-11-17(19,9-10-20-15)16(12-18)7-5-14(6-8-16)13(2)3/h13-15,19H,4-11H2,1-3H3.
What are the key properties of 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 279.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-hydroxyoxan-4-yl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).