9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid

C28H54O5 — CID 173373289

IUPAC9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
SMILESCCCCCCCCOC(=O)C(CCO)(CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C28H54O5/c1-3-5-7-9-13-17-21-28(23-24-29,22-18-14-11-12-16-20-26(30)31)27(32)33-25-19-15-10-8-6-4-2/h29H,3-25H2,1-2H3,(H,30,31)
InChIKeyFVDWXPFDVZOXPT-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.82
Rot. Bonds25

About 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid

9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid (PubChem CID 173373289) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid.

Molecular Properties

Compound Name9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
PubChem CID173373289
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
SMILESCCCCCCCCOC(=O)C(CCO)(CCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C28H54O5/c1-3-5-7-9-13-17-21-28(23-24-29,22-18-14-11-12-16-20-26(30)31)27(32)33-25-19-15-10-8-6-4-2/h29H,3-25H2,1-2H3,(H,30,31)
InChIKeyFVDWXPFDVZOXPT-UHFFFAOYSA-N
XLogP7.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
2-(2-hydroxyethoxy)ethyl 2,2-dioctyldecanoate
CID 141407378
dibutyl 2,2-dioctylhexanedioate
CID 175019824
2-hydroxyethyl 2,2-diethyloctanoate
CID 164897952
2,2-didecylheptanedioic acid
CID 123371306
2,2-dioctylnonanedioic acid
CID 19037211
12-heptoxycarbonyloxydodecanoic acid
CID 57225474

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid?
The IUPAC name of 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid (CID 173373289) is 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid.
What is the SMILES notation for 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid?
The canonical SMILES for 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid is CCCCCCCCOC(=O)C(CCO)(CCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid?
The InChIKey is FVDWXPFDVZOXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-3-5-7-9-13-17-21-28(23-24-29,22-18-14-11-12-16-20-26(30)31)27(32)33-25-19-15-10-8-6-4-2/h29H,3-25H2,1-2H3,(H,30,31).
What are the key properties of 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid?
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid has a molecular weight of 470.74 g/mol, XLogP of 7.82, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid is sourced from PubChem (CID 173373289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).