(3-methyl-2-oxopentyl) (E)-but-2-enoate

C10H16O3 — CID 58048889

IUPAC(3-methyl-2-oxopentyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)C(C)CC
InChIInChI=1S/C10H16O3/c1-4-6-10(12)13-7-9(11)8(3)5-2/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyGHABXFHMTKONJW-GQCTYLIASA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

About (3-methyl-2-oxopentyl) (E)-but-2-enoate

(3-methyl-2-oxopentyl) (E)-but-2-enoate (PubChem CID 58048889) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3-methyl-2-oxopentyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(3-methyl-2-oxopentyl) (E)-but-2-enoate
PubChem CID58048889
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3-methyl-2-oxopentyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)C(C)CC
InChIInChI=1S/C10H16O3/c1-4-6-10(12)13-7-9(11)8(3)5-2/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyGHABXFHMTKONJW-GQCTYLIASA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-methyl-2-oxopentyl) (E)-but-2-enoate?
The IUPAC name of (3-methyl-2-oxopentyl) (E)-but-2-enoate (CID 58048889) is (3-methyl-2-oxopentyl) (E)-but-2-enoate.
What is the SMILES notation for (3-methyl-2-oxopentyl) (E)-but-2-enoate?
The canonical SMILES for (3-methyl-2-oxopentyl) (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)C(C)CC.
What is the InChIKey of (3-methyl-2-oxopentyl) (E)-but-2-enoate?
The InChIKey is GHABXFHMTKONJW-GQCTYLIASA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-10(12)13-7-9(11)8(3)5-2/h4,6,8H,5,7H2,1-3H3/b6-4+.
What are the key properties of (3-methyl-2-oxopentyl) (E)-but-2-enoate?
(3-methyl-2-oxopentyl) (E)-but-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxopentyl) (E)-but-2-enoate is sourced from PubChem (CID 58048889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).