10-decoxy-9-hydroxyoctadecanoic acid

C28H56O4 — CID 150670526

IUPAC10-decoxy-9-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCOC(CCCCCCCC)C(O)CCCCCCCC(=O)O
InChIInChI=1S/C28H56O4/c1-3-5-7-9-11-12-17-21-25-32-27(23-19-15-10-8-6-4-2)26(29)22-18-14-13-16-20-24-28(30)31/h26-27,29H,3-25H2,1-2H3,(H,30,31)
InChIKeyJFTYYPCUFHQUPT-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.44
Rot. Bonds26

About 10-decoxy-9-hydroxyoctadecanoic acid

10-decoxy-9-hydroxyoctadecanoic acid (PubChem CID 150670526) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is 10-decoxy-9-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name10-decoxy-9-hydroxyoctadecanoic acid
PubChem CID150670526
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Name10-decoxy-9-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCOC(CCCCCCCC)C(O)CCCCCCCC(=O)O
InChIInChI=1S/C28H56O4/c1-3-5-7-9-11-12-17-21-25-32-27(23-19-15-10-8-6-4-2)26(29)22-18-14-13-16-20-24-28(30)31/h26-27,29H,3-25H2,1-2H3,(H,30,31)
InChIKeyJFTYYPCUFHQUPT-UHFFFAOYSA-N
XLogP8.44
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid
CID 176816174
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
15-tetradecoxyoctacosanoic acid
CID 123678388
9-[(2S)-3-hydroxy-1-trityloxynonadecan-2-yl]oxynonanoic acid
CID 69043756
10-hydroxy-9-phosphonooxyoctadecanoic acid
CID 74089767
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037
5,6-dihydroxyoctadecanoic acid
CID 5282926
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005

Frequently Asked Questions

What is the IUPAC name of 10-decoxy-9-hydroxyoctadecanoic acid?
The IUPAC name of 10-decoxy-9-hydroxyoctadecanoic acid (CID 150670526) is 10-decoxy-9-hydroxyoctadecanoic acid.
What is the SMILES notation for 10-decoxy-9-hydroxyoctadecanoic acid?
The canonical SMILES for 10-decoxy-9-hydroxyoctadecanoic acid is CCCCCCCCCCOC(CCCCCCCC)C(O)CCCCCCCC(=O)O.
What is the InChIKey of 10-decoxy-9-hydroxyoctadecanoic acid?
The InChIKey is JFTYYPCUFHQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4/c1-3-5-7-9-11-12-17-21-25-32-27(23-19-15-10-8-6-4-2)26(29)22-18-14-13-16-20-24-28(30)31/h26-27,29H,3-25H2,1-2H3,(H,30,31).
What are the key properties of 10-decoxy-9-hydroxyoctadecanoic acid?
10-decoxy-9-hydroxyoctadecanoic acid has a molecular weight of 456.75 g/mol, XLogP of 8.44, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-decoxy-9-hydroxyoctadecanoic acid is sourced from PubChem (CID 150670526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).