4-chlorobutanoate chloride

C4H6Cl2O2-2 — CID 22118176

IUPAC4-chlorobutanoate chloride
SMILESO=C([O-])CCCCl.[Cl-]
InChIInChI=1S/C4H7ClO2.ClH/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);1H/p-2
InChIKeySZXUSRXTRIRKQO-UHFFFAOYSA-L
MW157.00 g/mol
LogP-3.24
Rot. Bonds3

About 4-chlorobutanoate chloride

4-chlorobutanoate chloride (PubChem CID 22118176) has the molecular formula C4H6Cl2O2-2 and a molecular weight of 157.00 g/mol. Its IUPAC name is 4-chlorobutanoate chloride.

Molecular Properties

Compound Name4-chlorobutanoate chloride
PubChem CID22118176
Molecular FormulaC4H6Cl2O2-2
Molecular Weight157.00 g/mol
Exact Mass155.98
IUPAC Name4-chlorobutanoate chloride
SMILESO=C([O-])CCCCl.[Cl-]
InChIInChI=1S/C4H7ClO2.ClH/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);1H/p-2
InChIKeySZXUSRXTRIRKQO-UHFFFAOYSA-L
XLogP-3.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 5-3.24
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

zinc bis(4-chlorobutanoate)
CID 88622663
decanedioate dichloride
CID 21256251
magnesium hexanedioate
CID 24074
bis(antimony(3+));tris(pentanedioate)
CID 19376891
cadmium(2+);pentanedioate
CID 19376914
strontium hexanedioate
CID 134687758
cadmium(2+);hexanedioate
CID 19376883
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
calcium decanedioate
CID 11637296
disodium;pentanedioate;hydrochloride
CID 175525255

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutanoate chloride?
The IUPAC name of 4-chlorobutanoate chloride (CID 22118176) is 4-chlorobutanoate chloride.
What is the SMILES notation for 4-chlorobutanoate chloride?
The canonical SMILES for 4-chlorobutanoate chloride is O=C([O-])CCCCl.[Cl-].
What is the InChIKey of 4-chlorobutanoate chloride?
The InChIKey is SZXUSRXTRIRKQO-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H7ClO2.ClH/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);1H/p-2.
What are the key properties of 4-chlorobutanoate chloride?
4-chlorobutanoate chloride has a molecular weight of 157.00 g/mol, XLogP of -3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutanoate chloride is sourced from PubChem (CID 22118176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).