2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid

C10H14O4 — CID 175382528

IUPAC2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid
SMILESCC=CCC(C(=O)O)=C(C)C(=O)OC
InChIInChI=1S/C10H14O4/c1-4-5-6-8(9(11)12)7(2)10(13)14-3/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyAYCNJQNTOQPZLI-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.53
Rot. Bonds4

About 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid

2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid (PubChem CID 175382528) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid.

Molecular Properties

Compound Name2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid
PubChem CID175382528
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid
SMILESCC=CCC(C(=O)O)=C(C)C(=O)OC
InChIInChI=1S/C10H14O4/c1-4-5-6-8(9(11)12)7(2)10(13)14-3/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyAYCNJQNTOQPZLI-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid 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

2-but-2-enyl-3-methylbut-2-enedioic acid;but-2-ynedioic acid
CID 174878270
methyl 2,3-dimethylhexa-2,4-dienoate
CID 72585476
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267
2-ethylidenehex-4-enoic acid
CID 154267649
dimethyl 2,3,4,5-tetramethylhexa-2,4-dienedioate
CID 131887550
methyl 3-hydroxy-3-methoxy-2-methylprop-2-enoate
CID 15971438
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
3-methoxycarbonyl-4-methylpent-3-enoic acid
CID 10977723
methyl (E)-2,3-dimethylhept-2-enoate
CID 15174019
methyl 6-amino-2,3-dimethylhex-2-enoate
CID 57195661
methyl 2-methyl-3-propylhex-2-enoate
CID 15856734
2-(2-methoxy-2-oxoethyl)-3-methylbut-2-enedioic acid
CID 91076832

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid?
The IUPAC name of 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid (CID 175382528) is 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid.
What is the SMILES notation for 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid?
The canonical SMILES for 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid is CC=CCC(C(=O)O)=C(C)C(=O)OC.
What is the InChIKey of 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid?
The InChIKey is AYCNJQNTOQPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-6-8(9(11)12)7(2)10(13)14-3/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid?
2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-1-oxopropan-2-ylidene)hex-4-enoic acid is sourced from PubChem (CID 175382528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).