(3-chloro-4-hydroxybutyl) prop-2-enoate

C7H11ClO3 — CID 88836729

IUPAC(3-chloro-4-hydroxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(Cl)CO
InChIInChI=1S/C7H11ClO3/c1-2-7(10)11-4-3-6(8)5-9/h2,6,9H,1,3-5H2
InChIKeyUEJRAASRTRBUQJ-UHFFFAOYSA-N
MW178.61 g/mol
LogP0.71
Rot. Bonds5

About (3-chloro-4-hydroxybutyl) prop-2-enoate

(3-chloro-4-hydroxybutyl) prop-2-enoate (PubChem CID 88836729) has the molecular formula C7H11ClO3 and a molecular weight of 178.61 g/mol. Its IUPAC name is (3-chloro-4-hydroxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(3-chloro-4-hydroxybutyl) prop-2-enoate
PubChem CID88836729
Molecular FormulaC7H11ClO3
Molecular Weight178.61 g/mol
Exact Mass178.04
IUPAC Name(3-chloro-4-hydroxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(Cl)CO
InChIInChI=1S/C7H11ClO3/c1-2-7(10)11-4-3-6(8)5-9/h2,6,9H,1,3-5H2
InChIKeyUEJRAASRTRBUQJ-UHFFFAOYSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dichlorobutyl prop-2-enoate
CID 139672825
3-chlorohexyl prop-2-enoate
CID 150301446
chlorosilane;3,3-dichloropropyl prop-2-enoate
CID 173094575
(6-hydroxy-3,4,5-trimethylhexyl) prop-2-enoate
CID 54169332
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
CID 118535897
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
ethane-1,2-diol;prop-2-enoyl chloride;2-prop-2-enoyloxyethyl prop-2-enoate
CID 160715574
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3-prop-2-enoyloxypropane-1,1-disulfonic acid
CID 87960716
3,4,4-trimethylpentyl prop-2-enoate
CID 151450744

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-hydroxybutyl) prop-2-enoate?
The IUPAC name of (3-chloro-4-hydroxybutyl) prop-2-enoate (CID 88836729) is (3-chloro-4-hydroxybutyl) prop-2-enoate.
What is the SMILES notation for (3-chloro-4-hydroxybutyl) prop-2-enoate?
The canonical SMILES for (3-chloro-4-hydroxybutyl) prop-2-enoate is C=CC(=O)OCCC(Cl)CO.
What is the InChIKey of (3-chloro-4-hydroxybutyl) prop-2-enoate?
The InChIKey is UEJRAASRTRBUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO3/c1-2-7(10)11-4-3-6(8)5-9/h2,6,9H,1,3-5H2.
What are the key properties of (3-chloro-4-hydroxybutyl) prop-2-enoate?
(3-chloro-4-hydroxybutyl) prop-2-enoate has a molecular weight of 178.61 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-hydroxybutyl) prop-2-enoate is sourced from PubChem (CID 88836729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).