(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium

C32H60O8P+ — CID 174602789

IUPAC(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)OC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)O
InChIInChI=1S/C32H59O8P/c1-5-8-11-14-17-20-23-41(24-21-18-15-12-9-6-2,25-22-19-16-13-10-7-3)40-30(35)27-32(38,31(36)37)26-29(34)39-28(4)33/h38H,5-27H2,1-4H3/p+1
InChIKeyUPUMJLCVMVHTMR-UHFFFAOYSA-O
MW603.80 g/mol
LogP8.23
Rot. Bonds27

About (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium

(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium (PubChem CID 174602789) has the molecular formula C32H60O8P+ and a molecular weight of 603.80 g/mol. Its IUPAC name is (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium.

Molecular Properties

Compound Name(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium
PubChem CID174602789
Molecular FormulaC32H60O8P+
Molecular Weight603.80 g/mol
Exact Mass603.40
IUPAC Name(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)OC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)O
InChIInChI=1S/C32H59O8P/c1-5-8-11-14-17-20-23-41(24-21-18-15-12-9-6-2,25-22-19-16-13-10-7-3)40-30(35)27-32(38,31(36)37)26-29(34)39-28(4)33/h38H,5-27H2,1-4H3/p+1
InChIKeyUPUMJLCVMVHTMR-UHFFFAOYSA-O
XLogP8.23
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 58.23
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;butanoic acid
CID 162079529
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
CID 121437405
acetyl dodecanoate;azane
CID 174531393
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 170160343

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium?
The IUPAC name of (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium (CID 174602789) is (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium.
What is the SMILES notation for (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium?
The canonical SMILES for (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)OC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)O.
What is the InChIKey of (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium?
The InChIKey is UPUMJLCVMVHTMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H59O8P/c1-5-8-11-14-17-20-23-41(24-21-18-15-12-9-6-2,25-22-19-16-13-10-7-3)40-30(35)27-32(38,31(36)37)26-29(34)39-28(4)33/h38H,5-27H2,1-4H3/p+1.
What are the key properties of (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium?
(5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium has a molecular weight of 603.80 g/mol, XLogP of 8.23, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3-carboxy-3-hydroxy-5-oxopentanoyl)oxy-trioctylphosphanium is sourced from PubChem (CID 174602789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).