[(E)-pent-3-en-2-yl] 3-oxobutanoate

C9H14O3 — CID 12604169

IUPAC[(E)-pent-3-en-2-yl] 3-oxobutanoate
SMILESC/C=C/C(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-5-8(3)12-9(11)6-7(2)10/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyIDWHYPHNZJZZSL-SNAWJCMRSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About [(E)-pent-3-en-2-yl] 3-oxobutanoate

[(E)-pent-3-en-2-yl] 3-oxobutanoate (PubChem CID 12604169) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(E)-pent-3-en-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-pent-3-en-2-yl] 3-oxobutanoate
PubChem CID12604169
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(E)-pent-3-en-2-yl] 3-oxobutanoate
SMILESC/C=C/C(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-4-5-8(3)12-9(11)6-7(2)10/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyIDWHYPHNZJZZSL-SNAWJCMRSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-pent-3-en-2-yl] 3-oxobutanoate?
The IUPAC name of [(E)-pent-3-en-2-yl] 3-oxobutanoate (CID 12604169) is [(E)-pent-3-en-2-yl] 3-oxobutanoate.
What is the SMILES notation for [(E)-pent-3-en-2-yl] 3-oxobutanoate?
The canonical SMILES for [(E)-pent-3-en-2-yl] 3-oxobutanoate is C/C=C/C(C)OC(=O)CC(C)=O.
What is the InChIKey of [(E)-pent-3-en-2-yl] 3-oxobutanoate?
The InChIKey is IDWHYPHNZJZZSL-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-5-8(3)12-9(11)6-7(2)10/h4-5,8H,6H2,1-3H3/b5-4+.
What are the key properties of [(E)-pent-3-en-2-yl] 3-oxobutanoate?
[(E)-pent-3-en-2-yl] 3-oxobutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-pent-3-en-2-yl] 3-oxobutanoate is sourced from PubChem (CID 12604169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).