chloromethyl butanoate

C5H9ClO2 — CID 2725008

IUPACchloromethyl butanoate
SMILESCCCC(=O)OCCl
InChIInChI=1S/C5H9ClO2/c1-2-3-5(7)8-4-6/h2-4H2,1H3
InChIKeyBDPZFQLKFUONAG-UHFFFAOYSA-N
MW136.58 g/mol
LogP1.53
Rot. Bonds3

About chloromethyl butanoate

chloromethyl butanoate (PubChem CID 2725008) has the molecular formula C5H9ClO2 and a molecular weight of 136.58 g/mol. Its IUPAC name is chloromethyl butanoate.

Molecular Properties

Compound Namechloromethyl butanoate
PubChem CID2725008
Molecular FormulaC5H9ClO2
Molecular Weight136.58 g/mol
Exact Mass136.03
IUPAC Namechloromethyl butanoate
SMILESCCCC(=O)OCCl
InChIInChI=1S/C5H9ClO2/c1-2-3-5(7)8-4-6/h2-4H2,1H3
InChIKeyBDPZFQLKFUONAG-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze chloromethyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;chloromethyl butanoate
CID 175291971
chloromethyl hexadecanoate
CID 13014287
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
2-butanoyloxyethyl butanoate;methane
CID 161018761
methane;propyl butanoate
CID 157187060
chloromethyl 4-(diethylamino)-4-oxobutanoate
CID 19735934
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
methane;methoxymethyl butanoate
CID 159855538
azane;butanoyloxymethanesulfonic acid
CID 172852716
chloromethyl 4-(dimethylamino)-4-oxobutanoate
CID 19735984

Frequently Asked Questions

What is the IUPAC name of chloromethyl butanoate?
The IUPAC name of chloromethyl butanoate (CID 2725008) is chloromethyl butanoate.
What is the SMILES notation for chloromethyl butanoate?
The canonical SMILES for chloromethyl butanoate is CCCC(=O)OCCl.
What is the InChIKey of chloromethyl butanoate?
The InChIKey is BDPZFQLKFUONAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO2/c1-2-3-5(7)8-4-6/h2-4H2,1H3.
What are the key properties of chloromethyl butanoate?
chloromethyl butanoate has a molecular weight of 136.58 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl butanoate is sourced from PubChem (CID 2725008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).