2-heptyl-6-methylbenzoyl chloride

C15H21ClO — CID 22919764

IUPAC2-heptyl-6-methylbenzoyl chloride
SMILESCCCCCCCc1cccc(C)c1C(=O)Cl
InChIInChI=1S/C15H21ClO/c1-3-4-5-6-7-10-13-11-8-9-12(2)14(13)15(16)17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyUHYBZXKKOKZXAU-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.89
Rot. Bonds7

About 2-heptyl-6-methylbenzoyl chloride

2-heptyl-6-methylbenzoyl chloride (PubChem CID 22919764) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 2-heptyl-6-methylbenzoyl chloride.

Molecular Properties

Compound Name2-heptyl-6-methylbenzoyl chloride
PubChem CID22919764
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name2-heptyl-6-methylbenzoyl chloride
SMILESCCCCCCCc1cccc(C)c1C(=O)Cl
InChIInChI=1S/C15H21ClO/c1-3-4-5-6-7-10-13-11-8-9-12(2)14(13)15(16)17/h8-9,11H,3-7,10H2,1-2H3
InChIKeyUHYBZXKKOKZXAU-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butylbenzene-1,2-dicarbonyl chloride
CID 18925831
2-methyl-6-undecylphenol
CID 174998801
1,2-dihexyl-3-methylbenzene
CID 15920121
2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
2-butyl-6-octylaniline
CID 154074002

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-methylbenzoyl chloride?
The IUPAC name of 2-heptyl-6-methylbenzoyl chloride (CID 22919764) is 2-heptyl-6-methylbenzoyl chloride.
What is the SMILES notation for 2-heptyl-6-methylbenzoyl chloride?
The canonical SMILES for 2-heptyl-6-methylbenzoyl chloride is CCCCCCCc1cccc(C)c1C(=O)Cl.
What is the InChIKey of 2-heptyl-6-methylbenzoyl chloride?
The InChIKey is UHYBZXKKOKZXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-3-4-5-6-7-10-13-11-8-9-12(2)14(13)15(16)17/h8-9,11H,3-7,10H2,1-2H3.
What are the key properties of 2-heptyl-6-methylbenzoyl chloride?
2-heptyl-6-methylbenzoyl chloride has a molecular weight of 252.78 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-methylbenzoyl chloride is sourced from PubChem (CID 22919764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).