(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

C15H23N — CID 67458184

IUPAC(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
SMILESCC(C)=CCCC1=C[C@H](C)C(C)(C#N)CC1
InChIInChI=1S/C15H23N/c1-12(2)6-5-7-14-8-9-15(4,11-16)13(3)10-14/h6,10,13H,5,7-9H2,1-4H3/t13-,15?/m0/s1
InChIKeyCTYIPMXJWHEJCP-CFMCSPIPSA-N
MW217.36 g/mol
LogP4.62
Rot. Bonds3

About (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile

(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile (PubChem CID 67458184) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
PubChem CID67458184
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
SMILESCC(C)=CCCC1=C[C@H](C)C(C)(C#N)CC1
InChIInChI=1S/C15H23N/c1-12(2)6-5-7-14-8-9-15(4,11-16)13(3)10-14/h6,10,13H,5,7-9H2,1-4H3/t13-,15?/m0/s1
InChIKeyCTYIPMXJWHEJCP-CFMCSPIPSA-N
XLogP4.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile?
The IUPAC name of (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile (CID 67458184) is (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile is CC(C)=CCCC1=C[C@H](C)C(C)(C#N)CC1.
What is the InChIKey of (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile?
The InChIKey is CTYIPMXJWHEJCP-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H23N/c1-12(2)6-5-7-14-8-9-15(4,11-16)13(3)10-14/h6,10,13H,5,7-9H2,1-4H3/t13-,15?/m0/s1.
What are the key properties of (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile?
(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile has a molecular weight of 217.36 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 67458184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).