[(E)-3-chloroprop-2-enyl] 3-chloropropanoate

C6H8Cl2O2 — CID 5353113

IUPAC[(E)-3-chloroprop-2-enyl] 3-chloropropanoate
SMILESO=C(CCCl)OC/C=C/Cl
InChIInChI=1S/C6H8Cl2O2/c7-3-1-5-10-6(9)2-4-8/h1,3H,2,4-5H2/b3-1+
InChIKeyCSADUUPDAFPXAX-HNQUOIGGSA-N
MW183.03 g/mol
LogP1.91
Rot. Bonds4

About [(E)-3-chloroprop-2-enyl] 3-chloropropanoate

[(E)-3-chloroprop-2-enyl] 3-chloropropanoate (PubChem CID 5353113) has the molecular formula C6H8Cl2O2 and a molecular weight of 183.03 g/mol. Its IUPAC name is [(E)-3-chloroprop-2-enyl] 3-chloropropanoate.

Molecular Properties

Compound Name[(E)-3-chloroprop-2-enyl] 3-chloropropanoate
PubChem CID5353113
Molecular FormulaC6H8Cl2O2
Molecular Weight183.03 g/mol
Exact Mass181.99
IUPAC Name[(E)-3-chloroprop-2-enyl] 3-chloropropanoate
SMILESO=C(CCCl)OC/C=C/Cl
InChIInChI=1S/C6H8Cl2O2/c7-3-1-5-10-6(9)2-4-8/h1,3H,2,4-5H2/b3-1+
InChIKeyCSADUUPDAFPXAX-HNQUOIGGSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.03
LogP ≤ 51.91
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

Allyl chloroacetate
CID 76206
Allyl 2-chloropropionate
CID 521613
(2E)-4-chlorobut-2-en-1-yl acetate
CID 10964669
2-Propenoic acid, 2,3-dichloropropyl ester
CID 91241
Allyl dichloroacetate
CID 520496
Propanoic acid, 3-chloro, 2-propenyl ester
CID 523729
Butanoic acid, 4-chloro, 2-propenyl ester
CID 527701
prop-2-enyl (E)-3-chloroprop-2-enoate
CID 12006565
prop-2-enyl (Z)-3-chloroprop-2-enoate
CID 14906234
3-Chloroprop-2-enyl acetate
CID 241751
(2Z)-4-chloro-2-butenyl acetate
CID 12255222
3-Chloropropyl prop-2-enoate
CID 15722985

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-2-enyl] 3-chloropropanoate?
The IUPAC name of [(E)-3-chloroprop-2-enyl] 3-chloropropanoate (CID 5353113) is [(E)-3-chloroprop-2-enyl] 3-chloropropanoate.
What is the SMILES notation for [(E)-3-chloroprop-2-enyl] 3-chloropropanoate?
The canonical SMILES for [(E)-3-chloroprop-2-enyl] 3-chloropropanoate is O=C(CCCl)OC/C=C/Cl.
What is the InChIKey of [(E)-3-chloroprop-2-enyl] 3-chloropropanoate?
The InChIKey is CSADUUPDAFPXAX-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H8Cl2O2/c7-3-1-5-10-6(9)2-4-8/h1,3H,2,4-5H2/b3-1+.
What are the key properties of [(E)-3-chloroprop-2-enyl] 3-chloropropanoate?
[(E)-3-chloroprop-2-enyl] 3-chloropropanoate has a molecular weight of 183.03 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-chloroprop-2-enyl] 3-chloropropanoate is sourced from PubChem (CID 5353113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).