3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid

C16H26O8 — CID 22395602

IUPAC3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
SMILESCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OC(C)=O
InChIInChI=1S/C16H26O8/c1-3-4-5-6-7-8-9-23-14(20)11-16(22,10-13(18)19)15(21)24-12(2)17/h22H,3-11H2,1-2H3,(H,18,19)
InChIKeyRWBSAYMFOGLWJW-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.58
Rot. Bonds12

About 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid

3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid (PubChem CID 22395602) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
PubChem CID22395602
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
SMILESCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OC(C)=O
InChIInChI=1S/C16H26O8/c1-3-4-5-6-7-8-9-23-14(20)11-16(22,10-13(18)19)15(21)24-12(2)17/h22H,3-11H2,1-2H3,(H,18,19)
InChIKeyRWBSAYMFOGLWJW-UHFFFAOYSA-N
XLogP1.58
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid
CID 174616246
[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium
CID 174774210
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid?
The IUPAC name of 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid (CID 22395602) is 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid.
What is the SMILES notation for 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid?
The canonical SMILES for 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid is CCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)OC(C)=O.
What is the InChIKey of 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid?
The InChIKey is RWBSAYMFOGLWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-3-4-5-6-7-8-9-23-14(20)11-16(22,10-13(18)19)15(21)24-12(2)17/h22H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid?
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.58, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid is sourced from PubChem (CID 22395602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).