2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid

C19H34O7 — CID 151183118

IUPAC2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
SMILESCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)O
InChIInChI=1S/C19H34O7/c1-3-5-6-7-8-9-10-11-13-26-17(21)15-19(24,18(22)23)14-16(20)25-12-4-2/h24H,3-15H2,1-2H3,(H,22,23)
InChIKeyNESMCTQSVLCRQK-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.22
Rot. Bonds16

About 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid

2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid (PubChem CID 151183118) has the molecular formula C19H34O7 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid.

Molecular Properties

Compound Name2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
PubChem CID151183118
Molecular FormulaC19H34O7
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
SMILESCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)O
InChIInChI=1S/C19H34O7/c1-3-5-6-7-8-9-10-11-13-26-17(21)15-19(24,18(22)23)14-16(20)25-12-4-2/h24H,3-15H2,1-2H3,(H,22,23)
InChIKeyNESMCTQSVLCRQK-UHFFFAOYSA-N
XLogP3.22
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2-(2-dodecoxy-2-oxoethyl)-4-ethylperoxy-2-hydroxy-4-oxobutanoic acid
CID 87408564
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397

Frequently Asked Questions

What is the IUPAC name of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid?
The IUPAC name of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid (CID 151183118) is 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid.
What is the SMILES notation for 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid?
The canonical SMILES for 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid is CCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCC)C(=O)O.
What is the InChIKey of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid?
The InChIKey is NESMCTQSVLCRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O7/c1-3-5-6-7-8-9-10-11-13-26-17(21)15-19(24,18(22)23)14-16(20)25-12-4-2/h24H,3-15H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid?
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid has a molecular weight of 374.47 g/mol, XLogP of 3.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid is sourced from PubChem (CID 151183118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).