4-ethylhepta-2,5-dienedioic acid

C9H12O4 — CID 54361689

IUPAC4-ethylhepta-2,5-dienedioic acid
SMILESCCC(C=CC(=O)O)C=CC(=O)O
InChIInChI=1S/C9H12O4/c1-2-7(3-5-8(10)11)4-6-9(12)13/h3-7H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyUMYNZKIFGOZCKP-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.29
Rot. Bonds5

About 4-ethylhepta-2,5-dienedioic acid

4-ethylhepta-2,5-dienedioic acid (PubChem CID 54361689) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 4-ethylhepta-2,5-dienedioic acid.

Molecular Properties

Compound Name4-ethylhepta-2,5-dienedioic acid
PubChem CID54361689
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name4-ethylhepta-2,5-dienedioic acid
SMILESCCC(C=CC(=O)O)C=CC(=O)O
InChIInChI=1S/C9H12O4/c1-2-7(3-5-8(10)11)4-6-9(12)13/h3-7H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyUMYNZKIFGOZCKP-UHFFFAOYSA-N
XLogP1.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.29
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

(E)-4-ethylhex-2-enoic acid;methane
CID 159220679
4-(dimethylamino)hex-2-enoic acid
CID 173288981
(2E,5E)-4-[(E)-2-carboxyethenyl]hepta-2,5-dienedioic acid
CID 59008552
(E)-4-aminohept-2-enoic acid
CID 116940801
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
CID 12681398
5-ethoxy-4-methyl-5-oxopent-2-enoic acid
CID 54460089
(Z)-but-2-enedioic acid;propanoic acid
CID 88602405
(E)-but-2-enedioic acid;ethanamine
CID 173189224
(2E,4S,5R,6E)-4,5-dihydroxyocta-2,6-dienedioic acid
CID 165355300
(E)-4-methylhex-2-enedioic acid
CID 102597366
(E)-4-fluoropent-2-enoic acid
CID 87509994
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646

Frequently Asked Questions

What is the IUPAC name of 4-ethylhepta-2,5-dienedioic acid?
The IUPAC name of 4-ethylhepta-2,5-dienedioic acid (CID 54361689) is 4-ethylhepta-2,5-dienedioic acid.
What is the SMILES notation for 4-ethylhepta-2,5-dienedioic acid?
The canonical SMILES for 4-ethylhepta-2,5-dienedioic acid is CCC(C=CC(=O)O)C=CC(=O)O.
What is the InChIKey of 4-ethylhepta-2,5-dienedioic acid?
The InChIKey is UMYNZKIFGOZCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-7(3-5-8(10)11)4-6-9(12)13/h3-7H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-ethylhepta-2,5-dienedioic acid?
4-ethylhepta-2,5-dienedioic acid has a molecular weight of 184.19 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylhepta-2,5-dienedioic acid is sourced from PubChem (CID 54361689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).