methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate

C13H14O4 — CID 5363486

IUPACmethyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C(C)=C/c1ccco1)C(C)=O
InChIInChI=1S/C13H14O4/c1-9(7-11-5-4-6-17-11)8-12(10(2)14)13(15)16-3/h4-8H,1-3H3/b9-7+,12-8+
InChIKeyBNSPXKNXSNVRBS-BRVZEXMBSA-N
MW234.25 g/mol
LogP2.37
Rot. Bonds4

About methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate

methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate (PubChem CID 5363486) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
PubChem CID5363486
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
SMILESCOC(=O)/C(=C/C(C)=C/c1ccco1)C(C)=O
InChIInChI=1S/C13H14O4/c1-9(7-11-5-4-6-17-11)8-12(10(2)14)13(15)16-3/h4-8H,1-3H3/b9-7+,12-8+
InChIKeyBNSPXKNXSNVRBS-BRVZEXMBSA-N
XLogP2.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate 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

(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
[(1Z,3E)-1-chloro-4-(furan-2-yl)-3-methylbuta-1,3-dienyl] acetate
CID 42612904
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
(Z,4Z)-4-(furan-2-ylmethylidene)-3-methylpent-2-enedioic acid
CID 690378
(Z)-3-(furan-2-yl)-2-methoxyprop-2-enal
CID 102492012
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
3-(furan-2-yl)-2-methoxyprop-2-en-1-amine
CID 70452275
methyl 2-(furan-2-ylmethylidene)-4-(N-methylanilino)butanoate
CID 141403344
3-ethoxycarbonyl-4-(furan-2-yl)but-3-enoic acid
CID 71362609
N-[1-cyano-2-(furan-2-yl)ethenyl]acetamide
CID 85106709
(2Z,4E)-5-(furan-2-yl)-3-methylpenta-2,4-dienoic acid
CID 774945

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate (CID 5363486) is methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate is COC(=O)/C(=C/C(C)=C/c1ccco1)C(C)=O.
What is the InChIKey of methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate?
The InChIKey is BNSPXKNXSNVRBS-BRVZEXMBSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(7-11-5-4-6-17-11)8-12(10(2)14)13(15)16-3/h4-8H,1-3H3/b9-7+,12-8+.
What are the key properties of methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate?
methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate has a molecular weight of 234.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate is sourced from PubChem (CID 5363486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).