hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate

C15H24O3 — CID 59118280

IUPAChex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate
SMILESC=CCC(CC)OC(=O)/C=C/C(C)(C)C(=O)CC
InChIInChI=1S/C15H24O3/c1-6-9-12(7-2)18-14(17)10-11-15(4,5)13(16)8-3/h6,10-12H,1,7-9H2,2-5H3/b11-10+
InChIKeyLEQKDZXMDDBCMC-ZHACJKMWSA-N
MW252.35 g/mol
LogP3.45
Rot. Bonds8

About hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate

hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate (PubChem CID 59118280) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate.

Molecular Properties

Compound Namehex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate
PubChem CID59118280
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namehex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate
SMILESC=CCC(CC)OC(=O)/C=C/C(C)(C)C(=O)CC
InChIInChI=1S/C15H24O3/c1-6-9-12(7-2)18-14(17)10-11-15(4,5)13(16)8-3/h6,10-12H,1,7-9H2,2-5H3/b11-10+
InChIKeyLEQKDZXMDDBCMC-ZHACJKMWSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-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 hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
The IUPAC name of hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate (CID 59118280) is hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate.
What is the SMILES notation for hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
The canonical SMILES for hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate is C=CCC(CC)OC(=O)/C=C/C(C)(C)C(=O)CC.
What is the InChIKey of hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
The InChIKey is LEQKDZXMDDBCMC-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-9-12(7-2)18-14(17)10-11-15(4,5)13(16)8-3/h6,10-12H,1,7-9H2,2-5H3/b11-10+.
What are the key properties of hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate?
hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl (E)-4,4-dimethyl-5-oxohept-2-enoate is sourced from PubChem (CID 59118280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).