3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid

C11H12O4 — CID 66617318

IUPAC3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCCC=C1C=C(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C11H12O4/c1-2-3-7-6-8(10(12)13)4-5-9(7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyQEVWLXQRSKMRIV-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.60
Rot. Bonds3

About 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid

3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 66617318) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID66617318
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCCC=C1C=C(C(=O)O)C=CC1C(=O)O
InChIInChI=1S/C11H12O4/c1-2-3-7-6-8(10(12)13)4-5-9(7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyQEVWLXQRSKMRIV-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 66617318) is 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid is CCC=C1C=C(C(=O)O)C=CC1C(=O)O.
What is the InChIKey of 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is QEVWLXQRSKMRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-3-7-6-8(10(12)13)4-5-9(7)11(14)15/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid?
3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylidenecyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 66617318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).