2-hepta-1,6-dien-4-ylpropanedioic acid

C10H14O4 — CID 88756063

IUPAC2-hepta-1,6-dien-4-ylpropanedioic acid
SMILESC=CCC(CC=C)C(C(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-3-5-7(6-4-2)8(9(11)12)10(13)14/h3-4,7-8H,1-2,5-6H2,(H,11,12)(H,13,14)
InChIKeyCKCQTOOPIYLEIR-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.54
Rot. Bonds7

About 2-hepta-1,6-dien-4-ylpropanedioic acid

2-hepta-1,6-dien-4-ylpropanedioic acid (PubChem CID 88756063) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-hepta-1,6-dien-4-ylpropanedioic acid.

Molecular Properties

Compound Name2-hepta-1,6-dien-4-ylpropanedioic acid
PubChem CID88756063
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-hepta-1,6-dien-4-ylpropanedioic acid
SMILESC=CCC(CC=C)C(C(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-3-5-7(6-4-2)8(9(11)12)10(13)14/h3-4,7-8H,1-2,5-6H2,(H,11,12)(H,13,14)
InChIKeyCKCQTOOPIYLEIR-UHFFFAOYSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloropent-4-enoic acid
CID 20540306
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
2-nitrosopent-4-enoic acid
CID 57318320
5-(1-carboxybut-3-enyl)tetraoxolane-5-carboxylic acid
CID 88682902
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-hydroxy-2-methylhex-5-enoic acid
CID 174792452
2-aminopent-4-enoic acid;cyclohexane
CID 174929503
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
lithium;dihydrogen borate;bis(2-prop-2-enylpropanedioic acid)
CID 175964923
2-(2-chloroacetyl)pent-4-enoic acid
CID 87583717
methane;2-prop-2-enylbutanedioic acid;hydrofluoride
CID 174751043

Frequently Asked Questions

What is the IUPAC name of 2-hepta-1,6-dien-4-ylpropanedioic acid?
The IUPAC name of 2-hepta-1,6-dien-4-ylpropanedioic acid (CID 88756063) is 2-hepta-1,6-dien-4-ylpropanedioic acid.
What is the SMILES notation for 2-hepta-1,6-dien-4-ylpropanedioic acid?
The canonical SMILES for 2-hepta-1,6-dien-4-ylpropanedioic acid is C=CCC(CC=C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-hepta-1,6-dien-4-ylpropanedioic acid?
The InChIKey is CKCQTOOPIYLEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-7(6-4-2)8(9(11)12)10(13)14/h3-4,7-8H,1-2,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 2-hepta-1,6-dien-4-ylpropanedioic acid?
2-hepta-1,6-dien-4-ylpropanedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-1,6-dien-4-ylpropanedioic acid is sourced from PubChem (CID 88756063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).