6-acetyloxyhexa-3,5-dienoic acid

C8H10O4 — CID 173426728

IUPAC6-acetyloxyhexa-3,5-dienoic acid
SMILESCC(=O)OC=CC=CCC(=O)O
InChIInChI=1S/C8H10O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2-4,6H,5H2,1H3,(H,10,11)
InChIKeyPVIGOAMDEAPEDE-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.09
Rot. Bonds4

About 6-acetyloxyhexa-3,5-dienoic acid

6-acetyloxyhexa-3,5-dienoic acid (PubChem CID 173426728) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 6-acetyloxyhexa-3,5-dienoic acid.

Molecular Properties

Compound Name6-acetyloxyhexa-3,5-dienoic acid
PubChem CID173426728
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name6-acetyloxyhexa-3,5-dienoic acid
SMILESCC(=O)OC=CC=CCC(=O)O
InChIInChI=1S/C8H10O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2-4,6H,5H2,1H3,(H,10,11)
InChIKeyPVIGOAMDEAPEDE-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octa-1,3-dienyl acetate
CID 54107935
(Z)-5-oxohex-3-enoic acid
CID 14088633
6-chlorohexa-1,3,5-trienyl acetate
CID 174570598
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
8-acetyloxyocta-5,7-dienyl acetate
CID 173275738
(3E,5E,7E,9E)-dodeca-3,5,7,9,11-pentaenoic acid
CID 5312395
(3Z,5Z,7Z,9Z)-dodeca-3,5,7,9,11-pentaenoic acid
CID 131839742
but-1-enyl acetate;hydrofluoride
CID 172761898
deca-3,5-dienoic acid
CID 54113782
2-(2-acetyloxyethenylamino)acetic acid
CID 152617117
dodeca-3,5,7-trienoic acid
CID 151654337

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxyhexa-3,5-dienoic acid?
The IUPAC name of 6-acetyloxyhexa-3,5-dienoic acid (CID 173426728) is 6-acetyloxyhexa-3,5-dienoic acid.
What is the SMILES notation for 6-acetyloxyhexa-3,5-dienoic acid?
The canonical SMILES for 6-acetyloxyhexa-3,5-dienoic acid is CC(=O)OC=CC=CCC(=O)O.
What is the InChIKey of 6-acetyloxyhexa-3,5-dienoic acid?
The InChIKey is PVIGOAMDEAPEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2-4,6H,5H2,1H3,(H,10,11).
What are the key properties of 6-acetyloxyhexa-3,5-dienoic acid?
6-acetyloxyhexa-3,5-dienoic acid has a molecular weight of 170.16 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhexa-3,5-dienoic acid is sourced from PubChem (CID 173426728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).