6-methyl-7-oxohept-6-enoyl chloride

C8H11ClO2 — CID 170945185

IUPAC6-methyl-7-oxohept-6-enoyl chloride
SMILESCC(=C=O)CCCCC(=O)Cl
InChIInChI=1S/C8H11ClO2/c1-7(6-10)4-2-3-5-8(9)11/h2-5H2,1H3
InChIKeyXHLZBTRMVAJHMW-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.09
Rot. Bonds5

About 6-methyl-7-oxohept-6-enoyl chloride

6-methyl-7-oxohept-6-enoyl chloride (PubChem CID 170945185) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 6-methyl-7-oxohept-6-enoyl chloride.

Molecular Properties

Compound Name6-methyl-7-oxohept-6-enoyl chloride
PubChem CID170945185
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name6-methyl-7-oxohept-6-enoyl chloride
SMILESCC(=C=O)CCCCC(=O)Cl
InChIInChI=1S/C8H11ClO2/c1-7(6-10)4-2-3-5-8(9)11/h2-5H2,1H3
InChIKeyXHLZBTRMVAJHMW-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-oxohept-6-enoyl chloride?
The IUPAC name of 6-methyl-7-oxohept-6-enoyl chloride (CID 170945185) is 6-methyl-7-oxohept-6-enoyl chloride.
What is the SMILES notation for 6-methyl-7-oxohept-6-enoyl chloride?
The canonical SMILES for 6-methyl-7-oxohept-6-enoyl chloride is CC(=C=O)CCCCC(=O)Cl.
What is the InChIKey of 6-methyl-7-oxohept-6-enoyl chloride?
The InChIKey is XHLZBTRMVAJHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-7(6-10)4-2-3-5-8(9)11/h2-5H2,1H3.
What are the key properties of 6-methyl-7-oxohept-6-enoyl chloride?
6-methyl-7-oxohept-6-enoyl chloride has a molecular weight of 174.63 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-oxohept-6-enoyl chloride is sourced from PubChem (CID 170945185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).