prop-2-enyl 3-chlorobutanoate

C7H11ClO2 — CID 527690

IUPACprop-2-enyl 3-chlorobutanoate
SMILESC=CCOC(=O)CC(C)Cl
InChIInChI=1S/C7H11ClO2/c1-3-4-10-7(9)5-6(2)8/h3,6H,1,4-5H2,2H3
InChIKeyLOODJSOMVHZXEP-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds4

About prop-2-enyl 3-chlorobutanoate

prop-2-enyl 3-chlorobutanoate (PubChem CID 527690) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is prop-2-enyl 3-chlorobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-chlorobutanoate
PubChem CID527690
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Nameprop-2-enyl 3-chlorobutanoate
SMILESC=CCOC(=O)CC(C)Cl
InChIInChI=1S/C7H11ClO2/c1-3-4-10-7(9)5-6(2)8/h3,6H,1,4-5H2,2H3
InChIKeyLOODJSOMVHZXEP-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allyl butyrate
CID 16324
Allyl 2-chloropropionate
CID 521613
(2E)-4-chlorobut-2-en-1-yl acetate
CID 10964669
Propanoic acid, 3-chloro, 2-propenyl ester
CID 523729
Butanoic acid, 4-chloro, 2-propenyl ester
CID 527701
3-Chloroprop-2-enyl acetate
CID 241751
(2Z)-4-chloro-2-butenyl acetate
CID 12255222
2-Propen-1-ol, 1-chloro-, acetate
CID 21390025
1-Acetoxy-4-chloro but-2-ene
CID 53953758
Valeric acid, 3-chloroprop-2-enyl ester
CID 5353038
3-Chloropropionic acid, 3-chloroprop-2-enyl ester
CID 5353113
Cyclopropanecarboxylic acid, 3-chloroprop-2-enyl ester
CID 5353157

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-chlorobutanoate?
The IUPAC name of prop-2-enyl 3-chlorobutanoate (CID 527690) is prop-2-enyl 3-chlorobutanoate.
What is the SMILES notation for prop-2-enyl 3-chlorobutanoate?
The canonical SMILES for prop-2-enyl 3-chlorobutanoate is C=CCOC(=O)CC(C)Cl.
What is the InChIKey of prop-2-enyl 3-chlorobutanoate?
The InChIKey is LOODJSOMVHZXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-3-4-10-7(9)5-6(2)8/h3,6H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 3-chlorobutanoate?
prop-2-enyl 3-chlorobutanoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-chlorobutanoate is sourced from PubChem (CID 527690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).