methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate

C13H18O3 — CID 143103272

IUPACmethyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate
SMILESC=C/C=C(\C(=C)C(=O)CCCC)C(=O)OC
InChIInChI=1S/C13H18O3/c1-5-7-9-12(14)10(3)11(8-6-2)13(15)16-4/h6,8H,2-3,5,7,9H2,1,4H3/b11-8+
InChIKeyUNVIVMVFPYIWQC-DHZHZOJOSA-N
MW222.28 g/mol
LogP2.59
Rot. Bonds7

About methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate

methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate (PubChem CID 143103272) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate.

Molecular Properties

Compound Namemethyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate
PubChem CID143103272
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate
SMILESC=C/C=C(\C(=C)C(=O)CCCC)C(=O)OC
InChIInChI=1S/C13H18O3/c1-5-7-9-12(14)10(3)11(8-6-2)13(15)16-4/h6,8H,2-3,5,7,9H2,1,4H3/b11-8+
InChIKeyUNVIVMVFPYIWQC-DHZHZOJOSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate with MolForge

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

Launch Full Analysis

Related Compounds

4-methyldeca-1,3-diene-5,6-dione
CID 91542412
N-[(2Z)-penta-2,4-dien-2-yl]pentanamide
CID 134525821
(3Z)-4-but-3-en-2-ylnona-1,3-dien-5-one
CID 102526207
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
dimethyl (E)-2-(1-deuteriohex-1-en-2-yl)but-2-enedioate
CID 101454159
methyl 2,3-dioxotetracosanoate
CID 174604559
2-methoxydec-1-en-3-one
CID 131862503
methyl 2-methylidenehexanoate;2-methylprop-2-enoic acid
CID 141470082
3-(2-methoxycarbonylprop-2-enyl)hept-2-enoic acid
CID 87175250
19-methylideneheptatriacontane-18,20-dione;titanium;tetrahydrate
CID 87789513
trimethylsilyl (2E)-2-propylpenta-2,4-dienoate
CID 5352354
methyl (Z)-2-butylhept-2-enoate
CID 11550182

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate?
The IUPAC name of methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate (CID 143103272) is methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate.
What is the SMILES notation for methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate?
The canonical SMILES for methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate is C=C/C=C(\C(=C)C(=O)CCCC)C(=O)OC.
What is the InChIKey of methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate?
The InChIKey is UNVIVMVFPYIWQC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-7-9-12(14)10(3)11(8-6-2)13(15)16-4/h6,8H,2-3,5,7,9H2,1,4H3/b11-8+.
What are the key properties of methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate?
methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate has a molecular weight of 222.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-methylidene-4-oxo-2-prop-2-enylideneoctanoate is sourced from PubChem (CID 143103272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).