3-chloropropyl 3-hydroxypropanoate

C6H11ClO3 — CID 54357408

IUPAC3-chloropropyl 3-hydroxypropanoate
SMILESO=C(CCO)OCCCCl
InChIInChI=1S/C6H11ClO3/c7-3-1-5-10-6(9)2-4-8/h8H,1-5H2
InChIKeyBSYFZFIJSAPZAZ-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds5

About 3-chloropropyl 3-hydroxypropanoate

3-chloropropyl 3-hydroxypropanoate (PubChem CID 54357408) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 3-chloropropyl 3-hydroxypropanoate.

Molecular Properties

Compound Name3-chloropropyl 3-hydroxypropanoate
PubChem CID54357408
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name3-chloropropyl 3-hydroxypropanoate
SMILESO=C(CCO)OCCCCl
InChIInChI=1S/C6H11ClO3/c7-3-1-5-10-6(9)2-4-8/h8H,1-5H2
InChIKeyBSYFZFIJSAPZAZ-UHFFFAOYSA-N
XLogP0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(4-chlorobutyl) butanedioate
CID 87755662
bis(4-chlorobutyl) hexanedioate
CID 21195037
5-hydroxypentyl 3-chloropropanoate
CID 101448120
3-chloropropyl 3-oxobutanoate
CID 10511540
3-chloropropyl tridecanoate
CID 162712802
nonyl 3-hydroxypropanoate
CID 139821975
[(9Z,17Z)-24-(3-hydroxypropanoyloxy)tetracosa-9,17-dienyl] 3-hydroxypropanoate
CID 5471233
propyl 3-hydroxypropanoate
CID 12778693
1-O-butyl 4-O-(10-chlorodecyl) butanedioate
CID 91702679
4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
pentyl 5-chloropentanoate
CID 522389
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 3-hydroxypropanoate?
The IUPAC name of 3-chloropropyl 3-hydroxypropanoate (CID 54357408) is 3-chloropropyl 3-hydroxypropanoate.
What is the SMILES notation for 3-chloropropyl 3-hydroxypropanoate?
The canonical SMILES for 3-chloropropyl 3-hydroxypropanoate is O=C(CCO)OCCCCl.
What is the InChIKey of 3-chloropropyl 3-hydroxypropanoate?
The InChIKey is BSYFZFIJSAPZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c7-3-1-5-10-6(9)2-4-8/h8H,1-5H2.
What are the key properties of 3-chloropropyl 3-hydroxypropanoate?
3-chloropropyl 3-hydroxypropanoate has a molecular weight of 166.60 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 3-hydroxypropanoate is sourced from PubChem (CID 54357408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).