benzene;hexanoyl chloride

C12H17ClO — CID 174698331

IUPACbenzene;hexanoyl chloride
SMILESCCCCCC(=O)Cl.c1ccccc1
InChIInChI=1S/C6H11ClO.C6H6/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H2,1H3;1-6H
InChIKeyHMKVHRAMMJQXBR-UHFFFAOYSA-N
MW212.72 g/mol
LogP4.02
Rot. Bonds4

About benzene;hexanoyl chloride

benzene;hexanoyl chloride (PubChem CID 174698331) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is benzene;hexanoyl chloride.

Molecular Properties

Compound Namebenzene;hexanoyl chloride
PubChem CID174698331
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Namebenzene;hexanoyl chloride
SMILESCCCCCC(=O)Cl.c1ccccc1
InChIInChI=1S/C6H11ClO.C6H6/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H2,1H3;1-6H
InChIKeyHMKVHRAMMJQXBR-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 54.02
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

nonadecanoyl chloride
CID 4250939
sodium;bis(dodecanoyl chloride);hydride
CID 175516799
octanoyl chloride;toluene
CID 175179204
cyclohexane;octanoyl chloride
CID 175478267
pentanoyl chloride;hydrofluoride
CID 174423538
dimethylphosphorylmethane;nonanoyl chloride
CID 91004797
chlorobenzene;pentanoyl chloride
CID 174976374
(Z)-octadec-9-enoyl chloride;pyridine
CID 159292084
(E)-hexadec-9-enoyl chloride
CID 6272807
(Z)-octadec-6-enoyl chloride
CID 87496565
hexadec-9-enoyl chloride
CID 5109845
(Z)-heptadec-10-enoyl chloride
CID 14430044

Frequently Asked Questions

What is the IUPAC name of benzene;hexanoyl chloride?
The IUPAC name of benzene;hexanoyl chloride (CID 174698331) is benzene;hexanoyl chloride.
What is the SMILES notation for benzene;hexanoyl chloride?
The canonical SMILES for benzene;hexanoyl chloride is CCCCCC(=O)Cl.c1ccccc1.
What is the InChIKey of benzene;hexanoyl chloride?
The InChIKey is HMKVHRAMMJQXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO.C6H6/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H2,1H3;1-6H.
What are the key properties of benzene;hexanoyl chloride?
benzene;hexanoyl chloride has a molecular weight of 212.72 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;hexanoyl chloride is sourced from PubChem (CID 174698331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).