methyl 4-chloro-3-oxoheptanoate

C8H13ClO3 — CID 139840049

IUPACmethyl 4-chloro-3-oxoheptanoate
SMILESCCCC(Cl)C(=O)CC(=O)OC
InChIInChI=1S/C8H13ClO3/c1-3-4-6(9)7(10)5-8(11)12-2/h6H,3-5H2,1-2H3
InChIKeyXNMFZMGKSNNJFG-UHFFFAOYSA-N
MW192.64 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-chloro-3-oxoheptanoate

methyl 4-chloro-3-oxoheptanoate (PubChem CID 139840049) has the molecular formula C8H13ClO3 and a molecular weight of 192.64 g/mol. Its IUPAC name is methyl 4-chloro-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-oxoheptanoate
PubChem CID139840049
Molecular FormulaC8H13ClO3
Molecular Weight192.64 g/mol
Exact Mass192.06
IUPAC Namemethyl 4-chloro-3-oxoheptanoate
SMILESCCCC(Cl)C(=O)CC(=O)OC
InChIInChI=1S/C8H13ClO3/c1-3-4-6(9)7(10)5-8(11)12-2/h6H,3-5H2,1-2H3
InChIKeyXNMFZMGKSNNJFG-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.64
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-4-methyl-3-oxotetradecanoate
CID 129409273
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
dimethyl 4-(6-chlorohexyl)-3,5-dioxoheptanedioate
CID 90134052
methyl 6-chloro-7-methyl-3-methylideneoct-7-enoate
CID 71403970
methyl 3,3-dichloropropanoate
CID 522760
9-chlorooctadecan-8-one
CID 54543005
methyl N-[1-(methoxycarbonylamino)butyl]carbamate
CID 174942846
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
CID 87726616
CID 87726616
methyl 12-chloroicosanoate
CID 100938376
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 11-chlorohexadecanoate
CID 13234969

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-oxoheptanoate?
The IUPAC name of methyl 4-chloro-3-oxoheptanoate (CID 139840049) is methyl 4-chloro-3-oxoheptanoate.
What is the SMILES notation for methyl 4-chloro-3-oxoheptanoate?
The canonical SMILES for methyl 4-chloro-3-oxoheptanoate is CCCC(Cl)C(=O)CC(=O)OC.
What is the InChIKey of methyl 4-chloro-3-oxoheptanoate?
The InChIKey is XNMFZMGKSNNJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO3/c1-3-4-6(9)7(10)5-8(11)12-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 4-chloro-3-oxoheptanoate?
methyl 4-chloro-3-oxoheptanoate has a molecular weight of 192.64 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-oxoheptanoate is sourced from PubChem (CID 139840049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).