5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile

C17H19N — CID 145431040

IUPAC5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile
SMILESC=C(/C=C(/C)C(=C)C)Cc1ccc(C)c(C#N)c1
InChIInChI=1S/C17H19N/c1-12(2)15(5)8-13(3)9-16-7-6-14(4)17(10-16)11-18/h6-8,10H,1,3,9H2,2,4-5H3/b15-8-
InChIKeyMRXZPOCJQDQYME-NVNXTCNLSA-N
MW237.35 g/mol
LogP4.49
Rot. Bonds4

About 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile

5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile (PubChem CID 145431040) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile
PubChem CID145431040
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile
SMILESC=C(/C=C(/C)C(=C)C)Cc1ccc(C)c(C#N)c1
InChIInChI=1S/C17H19N/c1-12(2)15(5)8-13(3)9-16-7-6-14(4)17(10-16)11-18/h6-8,10H,1,3,9H2,2,4-5H3/b15-8-
InChIKeyMRXZPOCJQDQYME-NVNXTCNLSA-N
XLogP4.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 54.49
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 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile?
The IUPAC name of 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile (CID 145431040) is 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile.
What is the SMILES notation for 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile?
The canonical SMILES for 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile is C=C(/C=C(/C)C(=C)C)Cc1ccc(C)c(C#N)c1.
What is the InChIKey of 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile?
The InChIKey is MRXZPOCJQDQYME-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H19N/c1-12(2)15(5)8-13(3)9-16-7-6-14(4)17(10-16)11-18/h6-8,10H,1,3,9H2,2,4-5H3/b15-8-.
What are the key properties of 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile?
5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile has a molecular weight of 237.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-4,5-dimethyl-2-methylidenehexa-3,5-dienyl]-2-methylbenzonitrile is sourced from PubChem (CID 145431040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).