3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid

C24H42O8 — CID 139749144

IUPAC3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
SMILESCCCCCCCCOC(=O)CC(CC(=O)O)(OC(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C24H42O8/c1-4-6-8-10-12-14-16-30-22(28)19-24(18-21(26)27,32-20(3)25)23(29)31-17-15-13-11-9-7-5-2/h4-19H2,1-3H3,(H,26,27)
InChIKeySHOWWDPTZWUOSR-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.96
Rot. Bonds20

About 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid

3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid (PubChem CID 139749144) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
PubChem CID139749144
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
SMILESCCCCCCCCOC(=O)CC(CC(=O)O)(OC(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C24H42O8/c1-4-6-8-10-12-14-16-30-22(28)19-24(18-21(26)27,32-20(3)25)23(29)31-17-15-13-11-9-7-5-2/h4-19H2,1-3H3,(H,26,27)
InChIKeySHOWWDPTZWUOSR-UHFFFAOYSA-N
XLogP4.96
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 87786193
tris(8-methylnonyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 86064151
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-(3,5-dibutoxy-3-butoxycarbonyl-5-oxopentanoyl)oxyacetic acid
CID 175460349
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid?
The IUPAC name of 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid (CID 139749144) is 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid.
What is the SMILES notation for 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid?
The canonical SMILES for 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid is CCCCCCCCOC(=O)CC(CC(=O)O)(OC(C)=O)C(=O)OCCCCCCCC.
What is the InChIKey of 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid?
The InChIKey is SHOWWDPTZWUOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-4-6-8-10-12-14-16-30-22(28)19-24(18-21(26)27,32-20(3)25)23(29)31-17-15-13-11-9-7-5-2/h4-19H2,1-3H3,(H,26,27).
What are the key properties of 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid?
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid has a molecular weight of 458.59 g/mol, XLogP of 4.96, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid is sourced from PubChem (CID 139749144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).