chloro 4-chloro-3-methylbutanoate

C5H8Cl2O2 — CID 87670115

IUPACchloro 4-chloro-3-methylbutanoate
SMILESCC(CCl)CC(=O)OCl
InChIInChI=1S/C5H8Cl2O2/c1-4(3-6)2-5(8)9-7/h4H,2-3H2,1H3
InChIKeyOXLYCUXGYMFPQY-UHFFFAOYSA-N
MW171.02 g/mol
LogP1.95
Rot. Bonds3

About chloro 4-chloro-3-methylbutanoate

chloro 4-chloro-3-methylbutanoate (PubChem CID 87670115) has the molecular formula C5H8Cl2O2 and a molecular weight of 171.02 g/mol. Its IUPAC name is chloro 4-chloro-3-methylbutanoate.

Molecular Properties

Compound Namechloro 4-chloro-3-methylbutanoate
PubChem CID87670115
Molecular FormulaC5H8Cl2O2
Molecular Weight171.02 g/mol
Exact Mass169.99
IUPAC Namechloro 4-chloro-3-methylbutanoate
SMILESCC(CCl)CC(=O)OCl
InChIInChI=1S/C5H8Cl2O2/c1-4(3-6)2-5(8)9-7/h4H,2-3H2,1H3
InChIKeyOXLYCUXGYMFPQY-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.02
LogP ≤ 51.95
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

dichloro 3-methylhexanedioate
CID 88838757
5-chloro-4-methylpentan-2-one
CID 55303169
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
bis(phosphanyl)methyl 3-methylpentanoate
CID 59064751
ethyl (3R)-3-methylpentanoate
CID 7567160
methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl (4S,5S)-6-chloro-5-methoxy-4-methyl-3-oxohexanoate
CID 11390446
chloro butanoate;silver
CID 175006777
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102

Frequently Asked Questions

What is the IUPAC name of chloro 4-chloro-3-methylbutanoate?
The IUPAC name of chloro 4-chloro-3-methylbutanoate (CID 87670115) is chloro 4-chloro-3-methylbutanoate.
What is the SMILES notation for chloro 4-chloro-3-methylbutanoate?
The canonical SMILES for chloro 4-chloro-3-methylbutanoate is CC(CCl)CC(=O)OCl.
What is the InChIKey of chloro 4-chloro-3-methylbutanoate?
The InChIKey is OXLYCUXGYMFPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2O2/c1-4(3-6)2-5(8)9-7/h4H,2-3H2,1H3.
What are the key properties of chloro 4-chloro-3-methylbutanoate?
chloro 4-chloro-3-methylbutanoate has a molecular weight of 171.02 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-chloro-3-methylbutanoate is sourced from PubChem (CID 87670115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).