(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile

C13H21NO — CID 11694148

IUPAC(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC=CCC[C@@]1(C#N)CCC[C@](C)(O)[C@@H]1C
InChIInChI=1S/C13H21NO/c1-4-5-8-13(10-14)9-6-7-12(3,15)11(13)2/h4,11,15H,1,5-9H2,2-3H3/t11-,12-,13-/m0/s1
InChIKeyVWSUWYHIVQOPOF-AVGNSLFASA-N
MW207.32 g/mol
LogP3.03
Rot. Bonds3

About (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile

(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 11694148) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID11694148
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
SMILESC=CCC[C@@]1(C#N)CCC[C@](C)(O)[C@@H]1C
InChIInChI=1S/C13H21NO/c1-4-5-8-13(10-14)9-6-7-12(3,15)11(13)2/h4,11,15H,1,5-9H2,2-3H3/t11-,12-,13-/m0/s1
InChIKeyVWSUWYHIVQOPOF-AVGNSLFASA-N
XLogP3.03
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S)-3-hydroxy-1-(1-hydroxycyclobutyl)-2,3-dimethylcyclohexane-1-carbonitrile
CID 11644257
1-but-3-enyl-4,4-dimethylcycloheptan-1-ol
CID 130913852
cis-(1S,2S)-1,3,3-trimethyl-2-prop-2-enylcyclohexan-1-ol
CID 101364468
(1R,2R,4S)-2-but-3-enyl-2,4-dimethylcyclopentan-1-ol
CID 130831750
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
CID 68751280
3-but-3-enyl-3-methylcyclopentan-1-amine
CID 116538762
1-(2-methoxyethyl)-2-methylcyclopentane-1-carbonitrile
CID 131162812
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583
1-[(hept-6-enylamino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 107006902
(2R)-2-hexa-1,5-dien-2-yl-1,1,3-trimethylcyclohexane
CID 144781203
(1S,2R,3S)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile
CID 11686937
(4S,4aS,8R,8aS)-8-but-3-enyl-4,8-dimethyl-5-oxo-4,8a-dihydro-1H-naphthalene-4a-carbonitrile
CID 11161155

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile (CID 11694148) is (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile is C=CCC[C@@]1(C#N)CCC[C@](C)(O)[C@@H]1C.
What is the InChIKey of (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is VWSUWYHIVQOPOF-AVGNSLFASA-N. The full InChI is InChI=1S/C13H21NO/c1-4-5-8-13(10-14)9-6-7-12(3,15)11(13)2/h4,11,15H,1,5-9H2,2-3H3/t11-,12-,13-/m0/s1.
What are the key properties of (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile?
(1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-but-3-enyl-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 11694148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).