4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid

C14H18O6 — CID 130200412

IUPAC4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
SMILESCCC(C)C(C=CC(=O)O)(C=CC(=O)O)C=CC(=O)O
InChIInChI=1S/C14H18O6/c1-3-10(2)14(7-4-11(15)16,8-5-12(17)18)9-6-13(19)20/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCDSQKCZKLWZHHM-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.94
Rot. Bonds8

About 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid

4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid (PubChem CID 130200412) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
PubChem CID130200412
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
SMILESCCC(C)C(C=CC(=O)O)(C=CC(=O)O)C=CC(=O)O
InChIInChI=1S/C14H18O6/c1-3-10(2)14(7-4-11(15)16,8-5-12(17)18)9-6-13(19)20/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCDSQKCZKLWZHHM-UHFFFAOYSA-N
XLogP1.94
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid?
The IUPAC name of 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid (CID 130200412) is 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid.
What is the SMILES notation for 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid?
The canonical SMILES for 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid is CCC(C)C(C=CC(=O)O)(C=CC(=O)O)C=CC(=O)O.
What is the InChIKey of 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid?
The InChIKey is CDSQKCZKLWZHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-10(2)14(7-4-11(15)16,8-5-12(17)18)9-6-13(19)20/h4-10H,3H2,1-2H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid?
4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid has a molecular weight of 282.29 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid is sourced from PubChem (CID 130200412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).