methyl 5-chloroheptanoate

C8H15ClO2 — CID 12772132

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

About methyl 5-chloroheptanoate

methyl 5-chloroheptanoate (PubChem CID 12772132) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is methyl 5-chloroheptanoate.

Molecular Properties

Compound Namemethyl 5-chloroheptanoate
PubChem CID12772132
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Namemethyl 5-chloroheptanoate
SMILESCCC(Cl)CCCC(=O)OC
InChIInChI=1S/C8H15ClO2/c1-3-7(9)5-4-6-8(10)11-2/h7H,3-6H2,1-2H3
InChIKeyDOGZPPRWSGHQHF-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 9-chloroundecanoate
CID 12772138
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 11-chloropentadecanoate
CID 86008210
methyl 11-chlorohexadecanoate
CID 13234969
methyl (5S,6R)-5,6-dimethyloctanoate
CID 59216932
methyl 7,11-dichlorododecanoate
CID 101278235
methyl 6-chloroheptanoate
CID 11423919
methyl 5,7-dihydroxynonanoate
CID 143918618
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 4,11-dichlorododecanoate
CID 101278214
methyl 23-methylpentacosanoate
CID 15047975

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloroheptanoate?
The IUPAC name of methyl 5-chloroheptanoate (CID 12772132) is methyl 5-chloroheptanoate.
What is the SMILES notation for methyl 5-chloroheptanoate?
The canonical SMILES for methyl 5-chloroheptanoate is CCC(Cl)CCCC(=O)OC.
What is the InChIKey of methyl 5-chloroheptanoate?
The InChIKey is DOGZPPRWSGHQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-3-7(9)5-4-6-8(10)11-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 5-chloroheptanoate?
methyl 5-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 5-chloroheptanoate is sourced from PubChem (CID 12772132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).