9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid

C29H54O7 — CID 166582249

IUPAC9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OCC)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C29H54O7/c1-3-5-6-7-10-15-20-25(30)26(21-16-11-8-13-18-23-28(33)35-4-2)36-29(34)24-19-14-9-12-17-22-27(31)32/h25-26,30H,3-24H2,1-2H3,(H,31,32)
InChIKeyRSGLVGHUWHORAJ-UHFFFAOYSA-N
MW514.74 g/mol
LogP7.12
Rot. Bonds26

About 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid

9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid (PubChem CID 166582249) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid.

Molecular Properties

Compound Name9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
PubChem CID166582249
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)OCC)OC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C29H54O7/c1-3-5-6-7-10-15-20-25(30)26(21-16-11-8-13-18-23-28(33)35-4-2)36-29(34)24-19-14-9-12-17-22-27(31)32/h25-26,30H,3-24H2,1-2H3,(H,31,32)
InChIKeyRSGLVGHUWHORAJ-UHFFFAOYSA-N
XLogP7.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
ethyl octanoate;octanoic acid
CID 18625122
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 175332493
ethyl 10-hydroxy-9-(2-hydroxyethoxy)octadecanoate
CID 166582102
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
CID 141458403

Frequently Asked Questions

What is the IUPAC name of 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid?
The IUPAC name of 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid (CID 166582249) is 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid.
What is the SMILES notation for 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid?
The canonical SMILES for 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid is CCCCCCCCC(O)C(CCCCCCCC(=O)OCC)OC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid?
The InChIKey is RSGLVGHUWHORAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O7/c1-3-5-6-7-10-15-20-25(30)26(21-16-11-8-13-18-23-28(33)35-4-2)36-29(34)24-19-14-9-12-17-22-27(31)32/h25-26,30H,3-24H2,1-2H3,(H,31,32).
What are the key properties of 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid?
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid has a molecular weight of 514.74 g/mol, XLogP of 7.12, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid is sourced from PubChem (CID 166582249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).