6-acetyloxyhexa-4,5-dienoic acid

C8H10O4 — CID 174522302

IUPAC6-acetyloxyhexa-4,5-dienoic acid
SMILESCC(=O)OC=C=CCCC(=O)O
InChIInChI=1S/C8H10O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2,6H,3,5H2,1H3,(H,10,11)
InChIKeyOTFWNMXGSWGYGI-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.08
Rot. Bonds4

About 6-acetyloxyhexa-4,5-dienoic acid

6-acetyloxyhexa-4,5-dienoic acid (PubChem CID 174522302) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-acetyloxyhexa-4,5-dienoic acid.

Molecular Properties

Compound Name6-acetyloxyhexa-4,5-dienoic acid
PubChem CID174522302
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-acetyloxyhexa-4,5-dienoic acid
SMILESCC(=O)OC=C=CCCC(=O)O
InChIInChI=1S/C8H10O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2,6H,3,5H2,1H3,(H,10,11)
InChIKeyOTFWNMXGSWGYGI-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tetradeca-1,2-dienyl acetate
CID 145409573
buta-1,2-dienyl acetate;hydrate
CID 174992593
butanedioic acid;ethaneperoxoic acid
CID 160919533
6-acetyloxyhex-4-enoic acid
CID 54335921
(8Z)-heptadeca-4,5,8-trienoic acid
CID 88698518
(16E)-octadeca-5,6,16-trienoic acid
CID 5312491
2-(2-acetyloxyethenylamino)acetic acid
CID 152617117
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
(E)-5-methylhept-4-enoic acid
CID 83694352
ethenyl acetate;4-hydroxypentanoic acid
CID 174750348
acetyl acetate;hexanedioic acid
CID 19911082
6,6-dimethoxy-5-methylhex-4-enoic acid
CID 56632214

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxyhexa-4,5-dienoic acid?
The IUPAC name of 6-acetyloxyhexa-4,5-dienoic acid (CID 174522302) is 6-acetyloxyhexa-4,5-dienoic acid.
What is the SMILES notation for 6-acetyloxyhexa-4,5-dienoic acid?
The canonical SMILES for 6-acetyloxyhexa-4,5-dienoic acid is CC(=O)OC=C=CCCC(=O)O.
What is the InChIKey of 6-acetyloxyhexa-4,5-dienoic acid?
The InChIKey is OTFWNMXGSWGYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2,6H,3,5H2,1H3,(H,10,11).
What are the key properties of 6-acetyloxyhexa-4,5-dienoic acid?
6-acetyloxyhexa-4,5-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhexa-4,5-dienoic acid is sourced from PubChem (CID 174522302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).