methyl 6-chloroheptanoate

C8H15ClO2 — CID 11423919

IUPACmethyl 6-chloroheptanoate
SMILESCOC(=O)CCCCC(C)Cl
InChIInChI=1S/C8H15ClO2/c1-7(9)5-3-4-6-8(10)11-2/h7H,3-6H2,1-2H3
InChIKeyLZYZDYHJJNCDAR-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.35
Rot. Bonds5

About methyl 6-chloroheptanoate

methyl 6-chloroheptanoate (PubChem CID 11423919) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is methyl 6-chloroheptanoate.

Molecular Properties

Compound Namemethyl 6-chloroheptanoate
PubChem CID11423919
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Namemethyl 6-chloroheptanoate
SMILESCOC(=O)CCCCC(C)Cl
InChIInChI=1S/C8H15ClO2/c1-7(9)5-3-4-6-8(10)11-2/h7H,3-6H2,1-2H3
InChIKeyLZYZDYHJJNCDAR-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloroheptanoate?
The IUPAC name of methyl 6-chloroheptanoate (CID 11423919) is methyl 6-chloroheptanoate.
What is the SMILES notation for methyl 6-chloroheptanoate?
The canonical SMILES for methyl 6-chloroheptanoate is COC(=O)CCCCC(C)Cl.
What is the InChIKey of methyl 6-chloroheptanoate?
The InChIKey is LZYZDYHJJNCDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-7(9)5-3-4-6-8(10)11-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 6-chloroheptanoate?
methyl 6-chloroheptanoate has a molecular weight of 178.66 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloroheptanoate is sourced from PubChem (CID 11423919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).