1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

C14H16O4 — CID 174161097

IUPAC1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESC=CCC1(C(=O)O)C=CC(CC=C)(C(=O)O)C=C1
InChIInChI=1S/C14H16O4/c1-3-5-13(11(15)16)7-9-14(6-4-2,10-8-13)12(17)18/h3-4,7-10H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyWYDSKGKZPBHWIF-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.41
Rot. Bonds6

About 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 174161097) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID174161097
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESC=CCC1(C(=O)O)C=CC(CC=C)(C(=O)O)C=C1
InChIInChI=1S/C14H16O4/c1-3-5-13(11(15)16)7-9-14(6-4-2,10-8-13)12(17)18/h3-4,7-10H,1-2,5-6H2,(H,15,16)(H,17,18)
InChIKeyWYDSKGKZPBHWIF-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 174161097) is 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is C=CCC1(C(=O)O)C=CC(CC=C)(C(=O)O)C=C1.
What is the InChIKey of 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is WYDSKGKZPBHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-5-13(11(15)16)7-9-14(6-4-2,10-8-13)12(17)18/h3-4,7-10H,1-2,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(prop-2-enyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 174161097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).