3-methylbutan-2-yl (E)-4-oxopent-2-enoate

C10H16O3 — CID 122695142

IUPAC3-methylbutan-2-yl (E)-4-oxopent-2-enoate
SMILESCC(=O)/C=C/C(=O)OC(C)C(C)C
InChIInChI=1S/C10H16O3/c1-7(2)9(4)13-10(12)6-5-8(3)11/h5-7,9H,1-4H3/b6-5+
InChIKeyLSMRVYQOTQTAOE-AATRIKPKSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds4

About 3-methylbutan-2-yl (E)-4-oxopent-2-enoate

3-methylbutan-2-yl (E)-4-oxopent-2-enoate (PubChem CID 122695142) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-methylbutan-2-yl (E)-4-oxopent-2-enoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (E)-4-oxopent-2-enoate
PubChem CID122695142
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-methylbutan-2-yl (E)-4-oxopent-2-enoate
SMILESCC(=O)/C=C/C(=O)OC(C)C(C)C
InChIInChI=1S/C10H16O3/c1-7(2)9(4)13-10(12)6-5-8(3)11/h5-7,9H,1-4H3/b6-5+
InChIKeyLSMRVYQOTQTAOE-AATRIKPKSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (E)-4-oxopent-2-enoate?
The IUPAC name of 3-methylbutan-2-yl (E)-4-oxopent-2-enoate (CID 122695142) is 3-methylbutan-2-yl (E)-4-oxopent-2-enoate.
What is the SMILES notation for 3-methylbutan-2-yl (E)-4-oxopent-2-enoate?
The canonical SMILES for 3-methylbutan-2-yl (E)-4-oxopent-2-enoate is CC(=O)/C=C/C(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl (E)-4-oxopent-2-enoate?
The InChIKey is LSMRVYQOTQTAOE-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)9(4)13-10(12)6-5-8(3)11/h5-7,9H,1-4H3/b6-5+.
What are the key properties of 3-methylbutan-2-yl (E)-4-oxopent-2-enoate?
3-methylbutan-2-yl (E)-4-oxopent-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (E)-4-oxopent-2-enoate is sourced from PubChem (CID 122695142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).