(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid

C13H20O4 — CID 87997943

IUPAC(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCCCCC(/C=C(\C)C(=O)O)/C=C(\C)C(=O)O
InChIInChI=1S/C13H20O4/c1-4-5-6-11(7-9(2)12(14)15)8-10(3)13(16)17/h7-8,11H,4-6H2,1-3H3,(H,14,15)(H,16,17)/b9-7+,10-8+
InChIKeyKENBNUDZNLFANG-FIFLTTCUSA-N
MW240.30 g/mol
LogP2.85
Rot. Bonds7

About (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid

(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid (PubChem CID 87997943) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
PubChem CID87997943
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
SMILESCCCCC(/C=C(\C)C(=O)O)/C=C(\C)C(=O)O
InChIInChI=1S/C13H20O4/c1-4-5-6-11(7-9(2)12(14)15)8-10(3)13(16)17/h7-8,11H,4-6H2,1-3H3,(H,14,15)(H,16,17)/b9-7+,10-8+
InChIKeyKENBNUDZNLFANG-FIFLTTCUSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(4S,6S)-2,4,6-trimethyltetracos-2-enoic acid
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2-methyl-6-propyldec-2-enoic acid
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4-(diethylamino)-2-methylhept-2-enoic acid
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5-ethyl-2-methylheptadec-2-enoic acid
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(E)-5-hydroxy-3-methylnon-3-en-2-one
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acetic acid;nonan-5-ol
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4-(3-dodecoxy-3-oxoprop-1-en-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 87669442

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid?
The IUPAC name of (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid (CID 87997943) is (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid.
What is the SMILES notation for (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid?
The canonical SMILES for (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid is CCCCC(/C=C(\C)C(=O)O)/C=C(\C)C(=O)O.
What is the InChIKey of (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid?
The InChIKey is KENBNUDZNLFANG-FIFLTTCUSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-5-6-11(7-9(2)12(14)15)8-10(3)13(16)17/h7-8,11H,4-6H2,1-3H3,(H,14,15)(H,16,17)/b9-7+,10-8+.
What are the key properties of (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid?
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 87997943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).