3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol

C29H60O5 — CID 87784441

IUPAC3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)O.OCCOCCO
InChIInChI=1S/C25H50O2.C4H10O3/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25(26)27)21-19-17-15-12-10-8-6-4-2;5-1-3-7-4-2-6/h24H,3-23H2,1-2H3,(H,26,27);5-6H,1-4H2
InChIKeyWUIIGXWSQIOQIB-UHFFFAOYSA-N
MW488.79 g/mol
LogP7.91
Rot. Bonds26

About 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol

3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol (PubChem CID 87784441) has the molecular formula C29H60O5 and a molecular weight of 488.79 g/mol. Its IUPAC name is 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Name3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
PubChem CID87784441
Molecular FormulaC29H60O5
Molecular Weight488.79 g/mol
Exact Mass488.44
IUPAC Name3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)O.OCCOCCO
InChIInChI=1S/C25H50O2.C4H10O3/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25(26)27)21-19-17-15-12-10-8-6-4-2;5-1-3-7-4-2-6/h24H,3-23H2,1-2H3,(H,26,27);5-6H,1-4H2
InChIKeyWUIIGXWSQIOQIB-UHFFFAOYSA-N
XLogP7.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.79
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)nonanoic acid
CID 87790478
3-tetradecyloctadecanoic acid
CID 18954670
2-(2-hydroxyethoxy)ethyl 3-decylpentadecanoate
CID 87784440
2-(2-hydroxyethoxy)ethyl 3-octyltridecanoate
CID 87784526
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-heptylpentanedioic acid
CID 14574131
2-(4-butyldecoxy)ethanol
CID 166649163
3-ethylhexadecanoic acid
CID 14298660
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731
3-(3-aminopropyl)decanoic acid
CID 21259292
hexane-2,5-diol;3-hexylundecanoic acid
CID 87784320

Frequently Asked Questions

What is the IUPAC name of 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol (CID 87784441) is 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol is CCCCCCCCCCCCC(CCCCCCCCCC)CC(=O)O.OCCOCCO.
What is the InChIKey of 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol?
The InChIKey is WUIIGXWSQIOQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O2.C4H10O3/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25(26)27)21-19-17-15-12-10-8-6-4-2;5-1-3-7-4-2-6/h24H,3-23H2,1-2H3,(H,26,27);5-6H,1-4H2.
What are the key properties of 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol?
3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol has a molecular weight of 488.79 g/mol, XLogP of 7.91, 26 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decylpentadecanoic acid;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 87784441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).