4,5-dimethylocta-3,5-dienedioic acid

C10H14O4 — CID 57299437

IUPAC4,5-dimethylocta-3,5-dienedioic acid
SMILESCC(=CCC(=O)O)C(C)=CCC(=O)O
InChIInChI=1S/C10H14O4/c1-7(3-5-9(11)12)8(2)4-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZUUBNDAKKBXREV-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.83
Rot. Bonds5

About 4,5-dimethylocta-3,5-dienedioic acid

4,5-dimethylocta-3,5-dienedioic acid (PubChem CID 57299437) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4,5-dimethylocta-3,5-dienedioic acid.

Molecular Properties

Compound Name4,5-dimethylocta-3,5-dienedioic acid
PubChem CID57299437
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4,5-dimethylocta-3,5-dienedioic acid
SMILESCC(=CCC(=O)O)C(C)=CCC(=O)O
InChIInChI=1S/C10H14O4/c1-7(3-5-9(11)12)8(2)4-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyZUUBNDAKKBXREV-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methylhex-3-enoic acid
CID 14197237
(Z)-4-methylhex-3-enoic acid
CID 14197236
(3Z)-4-methylhepta-3,6-dienoic acid
CID 14197243
5-cyclohexyloxy-4-methyl-5-oxopent-3-enoic acid
CID 174188795
2,2,3-trimethylhex-3-enedioic acid
CID 173447761
4-hydroxyhept-3-enoic acid
CID 88690122
2-fluoropent-2-enedioic acid
CID 90022975
(Z)-5-oxohex-3-enoic acid
CID 14088633
5-chloro-2-methylhexa-2,5-dienoic acid
CID 91398542
5-(2-ethylhexoxy)-4-methyl-5-oxopent-3-enoic acid
CID 174188806
but-2-ene-1,2,4-tricarboxylic acid
CID 57041970
4-hydroxynon-3-enoic acid
CID 74031263

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylocta-3,5-dienedioic acid?
The IUPAC name of 4,5-dimethylocta-3,5-dienedioic acid (CID 57299437) is 4,5-dimethylocta-3,5-dienedioic acid.
What is the SMILES notation for 4,5-dimethylocta-3,5-dienedioic acid?
The canonical SMILES for 4,5-dimethylocta-3,5-dienedioic acid is CC(=CCC(=O)O)C(C)=CCC(=O)O.
What is the InChIKey of 4,5-dimethylocta-3,5-dienedioic acid?
The InChIKey is ZUUBNDAKKBXREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(3-5-9(11)12)8(2)4-6-10(13)14/h3-4H,5-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4,5-dimethylocta-3,5-dienedioic acid?
4,5-dimethylocta-3,5-dienedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylocta-3,5-dienedioic acid is sourced from PubChem (CID 57299437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).