1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile

C16H25N — CID 12039095

IUPAC1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile
SMILESC/C(=C/C=C/C(C)C)C1CCC(C)(C#N)CC1
InChIInChI=1S/C16H25N/c1-13(2)6-5-7-14(3)15-8-10-16(4,12-17)11-9-15/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7-
InChIKeyCJKGYZTWQDYRJY-JEZZUBLBSA-N
MW231.38 g/mol
LogP4.86
Rot. Bonds3

About 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile

1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile (PubChem CID 12039095) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile
PubChem CID12039095
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile
SMILESC/C(=C/C=C/C(C)C)C1CCC(C)(C#N)CC1
InChIInChI=1S/C16H25N/c1-13(2)6-5-7-14(3)15-8-10-16(4,12-17)11-9-15/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7-
InChIKeyCJKGYZTWQDYRJY-JEZZUBLBSA-N
XLogP4.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile (CID 12039095) is 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile is C/C(=C/C=C/C(C)C)C1CCC(C)(C#N)CC1.
What is the InChIKey of 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is CJKGYZTWQDYRJY-JEZZUBLBSA-N. The full InChI is InChI=1S/C16H25N/c1-13(2)6-5-7-14(3)15-8-10-16(4,12-17)11-9-15/h5-7,13,15H,8-11H2,1-4H3/b6-5+,14-7-.
What are the key properties of 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile?
1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 231.38 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2Z,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 12039095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).