1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile

C19H31NO — CID 79123575

IUPAC1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C2(O)CCCC(C3CC3)C2)CC1
InChIInChI=1S/C19H31NO/c1-14(2)15-7-10-18(13-20,11-8-15)19(21)9-3-4-17(12-19)16-5-6-16/h14-17,21H,3-12H2,1-2H3
InChIKeyUKHIYVRULMMHMD-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.67
Rot. Bonds3

About 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile

1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79123575) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79123575
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C2(O)CCCC(C3CC3)C2)CC1
InChIInChI=1S/C19H31NO/c1-14(2)15-7-10-18(13-20,11-8-15)19(21)9-3-4-17(12-19)16-5-6-16/h14-17,21H,3-12H2,1-2H3
InChIKeyUKHIYVRULMMHMD-UHFFFAOYSA-N
XLogP4.67
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79123575) is 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(C2(O)CCCC(C3CC3)C2)CC1.
What is the InChIKey of 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is UKHIYVRULMMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-14(2)15-7-10-18(13-20,11-8-15)19(21)9-3-4-17(12-19)16-5-6-16/h14-17,21H,3-12H2,1-2H3.
What are the key properties of 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile?
1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 289.46 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-1-hydroxycyclohexyl)-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79123575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).