3,4-dichlorobutyl prop-2-enoate

C7H10Cl2O2 — CID 139672825

IUPAC3,4-dichlorobutyl prop-2-enoate
SMILESC=CC(=O)OCCC(Cl)CCl
InChIInChI=1S/C7H10Cl2O2/c1-2-7(10)11-4-3-6(9)5-8/h2,6H,1,3-5H2
InChIKeyFABVJQKFZGHQQZ-UHFFFAOYSA-N
MW197.06 g/mol
LogP1.95
Rot. Bonds5

About 3,4-dichlorobutyl prop-2-enoate

3,4-dichlorobutyl prop-2-enoate (PubChem CID 139672825) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is 3,4-dichlorobutyl prop-2-enoate.

Molecular Properties

Compound Name3,4-dichlorobutyl prop-2-enoate
PubChem CID139672825
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Name3,4-dichlorobutyl prop-2-enoate
SMILESC=CC(=O)OCCC(Cl)CCl
InChIInChI=1S/C7H10Cl2O2/c1-2-7(10)11-4-3-6(9)5-8/h2,6H,1,3-5H2
InChIKeyFABVJQKFZGHQQZ-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729
3-chlorohexyl prop-2-enoate
CID 150301446
chlorosilane;3,3-dichloropropyl prop-2-enoate
CID 173094575
2-chloroethyl prop-2-enoate
CID 16627
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
(5-chloro-4-hydroxypentyl) prop-2-enoate
CID 173355763
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
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
3-prop-2-enoyloxybutyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162118365
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005

Frequently Asked Questions

What is the IUPAC name of 3,4-dichlorobutyl prop-2-enoate?
The IUPAC name of 3,4-dichlorobutyl prop-2-enoate (CID 139672825) is 3,4-dichlorobutyl prop-2-enoate.
What is the SMILES notation for 3,4-dichlorobutyl prop-2-enoate?
The canonical SMILES for 3,4-dichlorobutyl prop-2-enoate is C=CC(=O)OCCC(Cl)CCl.
What is the InChIKey of 3,4-dichlorobutyl prop-2-enoate?
The InChIKey is FABVJQKFZGHQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-2-7(10)11-4-3-6(9)5-8/h2,6H,1,3-5H2.
What are the key properties of 3,4-dichlorobutyl prop-2-enoate?
3,4-dichlorobutyl prop-2-enoate has a molecular weight of 197.06 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichlorobutyl prop-2-enoate is sourced from PubChem (CID 139672825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).