2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid

C10H8O4 — CID 101004128

IUPAC2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid
SMILESC=c1ccc(=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C10H8O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
InChIKeyWJYUJTNNIGMKGB-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.58
Rot. Bonds2

About 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid

2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid (PubChem CID 101004128) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid
PubChem CID101004128
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid
SMILESC=c1ccc(=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C10H8O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
InChIKeyWJYUJTNNIGMKGB-UHFFFAOYSA-N
XLogP-0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid?
The IUPAC name of 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid (CID 101004128) is 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid.
What is the SMILES notation for 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid?
The canonical SMILES for 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid is C=c1ccc(=C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid?
The InChIKey is WJYUJTNNIGMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-6-2-4-7(5-3-6)8(9(11)12)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid?
2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid has a molecular weight of 192.17 g/mol, XLogP of -0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylidenecyclohexa-2,5-dien-1-ylidene)propanedioic acid is sourced from PubChem (CID 101004128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).