methyl 7-chloroheptanoate

C8H15ClO2 — CID 529989

IUPACmethyl 7-chloroheptanoate
SMILESCOC(=O)CCCCCCCl
InChIInChI=1S/C8H15ClO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3
InChIKeyYKSFGXAJDCLJKE-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.35
Rot. Bonds6

About methyl 7-chloroheptanoate

methyl 7-chloroheptanoate (PubChem CID 529989) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is methyl 7-chloroheptanoate.

Molecular Properties

Compound Namemethyl 7-chloroheptanoate
PubChem CID529989
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Namemethyl 7-chloroheptanoate
SMILESCOC(=O)CCCCCCCl
InChIInChI=1S/C8H15ClO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3
InChIKeyYKSFGXAJDCLJKE-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

methyl 4-chloro(111C)butanoate
CID 11579134
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
methyl heptanoate
CID 7826
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloroheptanoate?
The IUPAC name of methyl 7-chloroheptanoate (CID 529989) is methyl 7-chloroheptanoate.
What is the SMILES notation for methyl 7-chloroheptanoate?
The canonical SMILES for methyl 7-chloroheptanoate is COC(=O)CCCCCCCl.
What is the InChIKey of methyl 7-chloroheptanoate?
The InChIKey is YKSFGXAJDCLJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3.
What are the key properties of methyl 7-chloroheptanoate?
methyl 7-chloroheptanoate has a molecular weight of 178.66 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloroheptanoate is sourced from PubChem (CID 529989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).