6-acetyloxyhex-4-enoic acid

C8H12O4 — CID 54335921

IUPAC6-acetyloxyhex-4-enoic acid
SMILESCC(=O)OCC=CCCC(=O)O
InChIInChI=1S/C8H12O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2,4H,3,5-6H2,1H3,(H,10,11)
InChIKeyTVLMERTURHBRHH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds5

About 6-acetyloxyhex-4-enoic acid

6-acetyloxyhex-4-enoic acid (PubChem CID 54335921) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-acetyloxyhex-4-enoic acid.

Molecular Properties

Compound Name6-acetyloxyhex-4-enoic acid
PubChem CID54335921
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-acetyloxyhex-4-enoic acid
SMILESCC(=O)OCC=CCCC(=O)O
InChIInChI=1S/C8H12O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2,4H,3,5-6H2,1H3,(H,10,11)
InChIKeyTVLMERTURHBRHH-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-oxooct-2-enyl acetate
CID 71362074
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
4-hydroxybut-2-enyl acetate
CID 54073989
[(2E,10E)-trideca-2,10-dienyl] acetate
CID 89409048
[(E)-13-hydroxytridec-2-enyl] acetate
CID 11715833
[(2E)-6-hydroxynona-2,7,8-trienyl] acetate
CID 102303603
(Z)-9-oxodec-4-enoic acid
CID 12893742
hept-4-enoic acid;hydrochloride
CID 143782457
3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
CID 56850769
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
(E)-8-aminooct-4-enoic acid
CID 6365538

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxyhex-4-enoic acid?
The IUPAC name of 6-acetyloxyhex-4-enoic acid (CID 54335921) is 6-acetyloxyhex-4-enoic acid.
What is the SMILES notation for 6-acetyloxyhex-4-enoic acid?
The canonical SMILES for 6-acetyloxyhex-4-enoic acid is CC(=O)OCC=CCCC(=O)O.
What is the InChIKey of 6-acetyloxyhex-4-enoic acid?
The InChIKey is TVLMERTURHBRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(9)12-6-4-2-3-5-8(10)11/h2,4H,3,5-6H2,1H3,(H,10,11).
What are the key properties of 6-acetyloxyhex-4-enoic acid?
6-acetyloxyhex-4-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxyhex-4-enoic acid is sourced from PubChem (CID 54335921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).