butyl 2-methyl-3-oxopent-4-enoate

C10H16O3 — CID 87865944

IUPACbutyl 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-4-6-7-13-10(12)8(3)9(11)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyUKWMXDWMQCLUQE-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About butyl 2-methyl-3-oxopent-4-enoate

butyl 2-methyl-3-oxopent-4-enoate (PubChem CID 87865944) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is butyl 2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Namebutyl 2-methyl-3-oxopent-4-enoate
PubChem CID87865944
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namebutyl 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OCCCC
InChIInChI=1S/C10H16O3/c1-4-6-7-13-10(12)8(3)9(11)5-2/h5,8H,2,4,6-7H2,1,3H3
InChIKeyUKWMXDWMQCLUQE-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl 2-methyl-3-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-3-oxopent-4-enoate?
The IUPAC name of butyl 2-methyl-3-oxopent-4-enoate (CID 87865944) is butyl 2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for butyl 2-methyl-3-oxopent-4-enoate?
The canonical SMILES for butyl 2-methyl-3-oxopent-4-enoate is C=CC(=O)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-methyl-3-oxopent-4-enoate?
The InChIKey is UKWMXDWMQCLUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-6-7-13-10(12)8(3)9(11)5-2/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of butyl 2-methyl-3-oxopent-4-enoate?
butyl 2-methyl-3-oxopent-4-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 87865944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).