4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride

C15H17ClO — CID 143792926

IUPAC4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride
SMILESCC/C(C)=C/C=C\c1cc(C(=O)Cl)ccc1C
InChIInChI=1S/C15H17ClO/c1-4-11(2)6-5-7-13-10-14(15(16)17)9-8-12(13)3/h5-10H,4H2,1-3H3/b7-5-,11-6+
InChIKeyAOUKCNYPBVCUEG-LAVHUSFLSA-N
MW248.75 g/mol
LogP4.74
Rot. Bonds4

About 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride

4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride (PubChem CID 143792926) has the molecular formula C15H17ClO and a molecular weight of 248.75 g/mol. Its IUPAC name is 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride.

Molecular Properties

Compound Name4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride
PubChem CID143792926
Molecular FormulaC15H17ClO
Molecular Weight248.75 g/mol
Exact Mass248.10
IUPAC Name4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride
SMILESCC/C(C)=C/C=C\c1cc(C(=O)Cl)ccc1C
InChIInChI=1S/C15H17ClO/c1-4-11(2)6-5-7-13-10-14(15(16)17)9-8-12(13)3/h5-10H,4H2,1-3H3/b7-5-,11-6+
InChIKeyAOUKCNYPBVCUEG-LAVHUSFLSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-formyl-4-methylbenzoyl chloride
CID 162361859
N-[(3-butoxyphenyl)methyl]-4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzamide
CID 143792921
1-[3-(3-chloroprop-1-enyl)-4-methylphenyl]ethanone
CID 169477614
3,4-dimethylbenzoyl chloride;methane
CID 155746404
methyl 4-methyl-3-[(1Z,3Z)-penta-1,3-dienyl]benzoate
CID 167262821
methyl 3-(3-acetamidoprop-1-enyl)-4-methylbenzoate
CID 169465993
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
3-(3-methoxy-3-oxoprop-1-enyl)-4-methylbenzoic acid
CID 169479183
ethane;4-hexa-3,4-dien-3-yl-1-methyl-2-[(Z)-prop-1-enyl]benzene
CID 142289404
2-[3-[(Z)-but-1-enyl]-4-methylphenyl]-2-hydroxyethenone
CID 176957760

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride?
The IUPAC name of 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride (CID 143792926) is 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride.
What is the SMILES notation for 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride?
The canonical SMILES for 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride is CC/C(C)=C/C=C\c1cc(C(=O)Cl)ccc1C.
What is the InChIKey of 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride?
The InChIKey is AOUKCNYPBVCUEG-LAVHUSFLSA-N. The full InChI is InChI=1S/C15H17ClO/c1-4-11(2)6-5-7-13-10-14(15(16)17)9-8-12(13)3/h5-10H,4H2,1-3H3/b7-5-,11-6+.
What are the key properties of 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride?
4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride has a molecular weight of 248.75 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1Z,3E)-4-methylhexa-1,3-dienyl]benzoyl chloride is sourced from PubChem (CID 143792926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).