prop-2-enyl 3-chloro-4-oxopentanoate

C8H11ClO3 — CID 87737701

IUPACprop-2-enyl 3-chloro-4-oxopentanoate
SMILESC=CCOC(=O)CC(Cl)C(C)=O
InChIInChI=1S/C8H11ClO3/c1-3-4-12-8(11)5-7(9)6(2)10/h3,7H,1,4-5H2,2H3
InChIKeyCISJODSSOPVJTH-UHFFFAOYSA-N
MW190.63 g/mol
LogP1.30
Rot. Bonds5

About prop-2-enyl 3-chloro-4-oxopentanoate

prop-2-enyl 3-chloro-4-oxopentanoate (PubChem CID 87737701) has the molecular formula C8H11ClO3 and a molecular weight of 190.63 g/mol. Its IUPAC name is prop-2-enyl 3-chloro-4-oxopentanoate.

Molecular Properties

Compound Nameprop-2-enyl 3-chloro-4-oxopentanoate
PubChem CID87737701
Molecular FormulaC8H11ClO3
Molecular Weight190.63 g/mol
Exact Mass190.04
IUPAC Nameprop-2-enyl 3-chloro-4-oxopentanoate
SMILESC=CCOC(=O)CC(Cl)C(C)=O
InChIInChI=1S/C8H11ClO3/c1-3-4-12-8(11)5-7(9)6(2)10/h3,7H,1,4-5H2,2H3
InChIKeyCISJODSSOPVJTH-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

prop-2-enyl 3-hydroxybutanoate
CID 14360290
chloromethane;prop-2-enyl propanoate
CID 174815872
propan-2-one;prop-2-enyl propanoate
CID 174904905
2-amino-4-oxo-4-prop-2-enoxybutanoic acid;hydrochloride
CID 71340217
prop-2-enyl (3R)-3-hydroxy-4-methylpentanoate
CID 11073867
bis(prop-2-enyl) 2-aminobutanedioate
CID 3883747
CID 87856931
CID 87856931
azane;prop-2-enyl propanoate
CID 87729437
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate
CID 173153016
prop-2-enyl 3-cyanobutanoate
CID 173307961
prop-2-enyl (3S)-3-amino-4-(dimethylamino)-4-oxobutanoate
CID 167139878
prop-2-enyl 2-aminopropanoate
CID 91515395

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-chloro-4-oxopentanoate?
The IUPAC name of prop-2-enyl 3-chloro-4-oxopentanoate (CID 87737701) is prop-2-enyl 3-chloro-4-oxopentanoate.
What is the SMILES notation for prop-2-enyl 3-chloro-4-oxopentanoate?
The canonical SMILES for prop-2-enyl 3-chloro-4-oxopentanoate is C=CCOC(=O)CC(Cl)C(C)=O.
What is the InChIKey of prop-2-enyl 3-chloro-4-oxopentanoate?
The InChIKey is CISJODSSOPVJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO3/c1-3-4-12-8(11)5-7(9)6(2)10/h3,7H,1,4-5H2,2H3.
What are the key properties of prop-2-enyl 3-chloro-4-oxopentanoate?
prop-2-enyl 3-chloro-4-oxopentanoate has a molecular weight of 190.63 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-chloro-4-oxopentanoate is sourced from PubChem (CID 87737701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).