heptanoyl chloride

C7H13ClO — CID 17313

IUPACheptanoyl chloride
SMILESCCCCCCC(=O)Cl
InChIInChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKeyUCVODTZQZHMTPN-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.72
Rot. Bonds5

About heptanoyl chloride

heptanoyl chloride (PubChem CID 17313) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is heptanoyl chloride.

Molecular Properties

Compound Nameheptanoyl chloride
PubChem CID17313
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Nameheptanoyl chloride
SMILESCCCCCCC(=O)Cl
InChIInChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKeyUCVODTZQZHMTPN-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of heptanoyl chloride?
The IUPAC name of heptanoyl chloride (CID 17313) is heptanoyl chloride.
What is the SMILES notation for heptanoyl chloride?
The canonical SMILES for heptanoyl chloride is CCCCCCC(=O)Cl.
What is the InChIKey of heptanoyl chloride?
The InChIKey is UCVODTZQZHMTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3.
What are the key properties of heptanoyl chloride?
heptanoyl chloride has a molecular weight of 148.63 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoyl chloride is sourced from PubChem (CID 17313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).