2-methylbuta-1,3-diene;2-methylidenebutanedioic acid

C10H14O4 — CID 162113299

IUPAC2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.C=CC(=C)C
InChIInChI=1S/C5H6O4.C5H8/c1-3(5(8)9)2-4(6)7;1-4-5(2)3/h1-2H2,(H,6,7)(H,8,9);4H,1-2H2,3H3
InChIKeyZGKZUXGQGYYBCX-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.85
Rot. Bonds4

About 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid

2-methylbuta-1,3-diene;2-methylidenebutanedioic acid (PubChem CID 162113299) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
PubChem CID162113299
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.C=CC(=C)C
InChIInChI=1S/C5H6O4.C5H8/c1-3(5(8)9)2-4(6)7;1-4-5(2)3/h1-2H2,(H,6,7)(H,8,9);4H,1-2H2,3H3
InChIKeyZGKZUXGQGYYBCX-UHFFFAOYSA-N
XLogP1.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylbuta-1,3-diene;2-methylidenebutanedioic 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-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
acetic acid;2-methylbuta-1,3-diene
CID 162329319
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
hex-3-en-1-ol;2-methylidenebutanedioic acid
CID 174232748

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid?
The IUPAC name of 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid (CID 162113299) is 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid.
What is the SMILES notation for 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid?
The canonical SMILES for 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid?
The InChIKey is ZGKZUXGQGYYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C5H8/c1-3(5(8)9)2-4(6)7;1-4-5(2)3/h1-2H2,(H,6,7)(H,8,9);4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid?
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;2-methylidenebutanedioic acid is sourced from PubChem (CID 162113299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).