2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H12O4 — CID 150027506

IUPAC2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC=C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C11H12O4/c1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyDGNYBWQFOPOLKI-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.60
Rot. Bonds2

About 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150027506) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150027506
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC=C1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C11H12O4/c1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15/h3-6H,1-2H3,(H,12,13)(H,14,15)
InChIKeyDGNYBWQFOPOLKI-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150027506) is 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC=C1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DGNYBWQFOPOLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-3-8-7(9(12)13)5-4-6-11(8,2)10(14)15/h3-6H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).