(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile

C11H15NO — CID 53310337

IUPAC(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile
SMILESC=C(C)[C@@H]1CC=C(C)C(O)(C#N)C1
InChIInChI=1S/C11H15NO/c1-8(2)10-5-4-9(3)11(13,6-10)7-12/h4,10,13H,1,5-6H2,2-3H3/t10-,11?/m1/s1
InChIKeyDQRHJHLDDKOVRG-NFJWQWPMSA-N
MW177.25 g/mol
LogP2.17
Rot. Bonds1

About (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile

(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile (PubChem CID 53310337) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile
PubChem CID53310337
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile
SMILESC=C(C)[C@@H]1CC=C(C)C(O)(C#N)C1
InChIInChI=1S/C11H15NO/c1-8(2)10-5-4-9(3)11(13,6-10)7-12/h4,10,13H,1,5-6H2,2-3H3/t10-,11?/m1/s1
InChIKeyDQRHJHLDDKOVRG-NFJWQWPMSA-N
XLogP2.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-3-methylcyclopentene-1-carbonitrile
CID 12128691
2-(3-Hydroxy-3,5,5-trimethylcyclohexen-1-yl)propanenitrile
CID 12015136
(Z)-2-(1-hydroxycyclohexyl)but-2-enedinitrile
CID 101397634
7-Nonenenitrile, 4-hydroxy-4,8-dimethyl-
CID 10214431
7-Nonenenitrile, 4-hydroxy-4,8-dimethyl-, (4S)-
CID 11672773
1-Hydroxy-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-cyclotetradecatetraenecarbonitrile
CID 54189898
[3-(Hydroxymethyl)cyclohex-3-en-1-yl]acetonitrile
CID 59735470
(4R)-4-Hydroxy-4,8-dimethylnon-7-enenitrile
CID 71443357
(2E,4E,8E,12E)-1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile
CID 88434578
(2E,4Z,8Z,12Z)-1-hydroxy-5,9,13-trimethyl-2-propan-2-ylcyclotetradeca-2,4,8,12-tetraene-1-carbonitrile
CID 88434579
3-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbonitrile
CID 117703290
4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbonitrile
CID 117703361

Frequently Asked Questions

What is the IUPAC name of (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile?
The IUPAC name of (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile (CID 53310337) is (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile?
The canonical SMILES for (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile is C=C(C)[C@@H]1CC=C(C)C(O)(C#N)C1.
What is the InChIKey of (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile?
The InChIKey is DQRHJHLDDKOVRG-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(2)10-5-4-9(3)11(13,6-10)7-12/h4,10,13H,1,5-6H2,2-3H3/t10-,11?/m1/s1.
What are the key properties of (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile?
(5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 53310337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).