pent-4-en-2-yl 4-chloro-4-oxobutanoate

C9H13ClO3 — CID 91710630

IUPACpent-4-en-2-yl 4-chloro-4-oxobutanoate
SMILESC=CCC(C)OC(=O)CCC(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-3-4-7(2)13-9(12)6-5-8(10)11/h3,7H,1,4-6H2,2H3
InChIKeyLBRRWHKGDPAWTB-UHFFFAOYSA-N
MW204.65 g/mol
LogP2.04
Rot. Bonds6

About pent-4-en-2-yl 4-chloro-4-oxobutanoate

pent-4-en-2-yl 4-chloro-4-oxobutanoate (PubChem CID 91710630) has the molecular formula C9H13ClO3 and a molecular weight of 204.65 g/mol. Its IUPAC name is pent-4-en-2-yl 4-chloro-4-oxobutanoate.

Molecular Properties

Compound Namepent-4-en-2-yl 4-chloro-4-oxobutanoate
PubChem CID91710630
Molecular FormulaC9H13ClO3
Molecular Weight204.65 g/mol
Exact Mass204.06
IUPAC Namepent-4-en-2-yl 4-chloro-4-oxobutanoate
SMILESC=CCC(C)OC(=O)CCC(=O)Cl
InChIInChI=1S/C9H13ClO3/c1-3-4-7(2)13-9(12)6-5-8(10)11/h3,7H,1,4-6H2,2H3
InChIKeyLBRRWHKGDPAWTB-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.65
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pent-4-en-2-yl 3-chlorobutanoate
CID 527686
pent-4-en-2-yl 3,3,3-trichloropropanoate
CID 102386308
propan-2-yl 4-chloro-4-oxobutanoate
CID 15209176
1-O-(2-methylpropyl) 10-O-pent-4-en-2-yl decanedioate
CID 91729142
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
1-O-(4-chloro-3-methylphenyl) 4-O-pent-4-en-2-yl butanedioate
CID 91695184
pent-4-en-2-yl 2,2,2-triaminoacetate
CID 173458415
butan-2-yl pent-4-enoate
CID 58193499
1-O-(3-chlorophenyl) 5-O-pent-4-en-2-yl pentanedioate
CID 91709173
(7-chloro-7-oxoheptan-2-yl) prop-2-enoate
CID 164897717

Frequently Asked Questions

What is the IUPAC name of pent-4-en-2-yl 4-chloro-4-oxobutanoate?
The IUPAC name of pent-4-en-2-yl 4-chloro-4-oxobutanoate (CID 91710630) is pent-4-en-2-yl 4-chloro-4-oxobutanoate.
What is the SMILES notation for pent-4-en-2-yl 4-chloro-4-oxobutanoate?
The canonical SMILES for pent-4-en-2-yl 4-chloro-4-oxobutanoate is C=CCC(C)OC(=O)CCC(=O)Cl.
What is the InChIKey of pent-4-en-2-yl 4-chloro-4-oxobutanoate?
The InChIKey is LBRRWHKGDPAWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO3/c1-3-4-7(2)13-9(12)6-5-8(10)11/h3,7H,1,4-6H2,2H3.
What are the key properties of pent-4-en-2-yl 4-chloro-4-oxobutanoate?
pent-4-en-2-yl 4-chloro-4-oxobutanoate has a molecular weight of 204.65 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-en-2-yl 4-chloro-4-oxobutanoate is sourced from PubChem (CID 91710630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).