(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid

C20H38O5 — CID 98092713

IUPAC(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
SMILESCCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C20H38O5/c1-3-4-5-6-8-11-14-18(22)19(25-17(2)21)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-16H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyPEHFQVGCCUZNMA-OALUTQOASA-N
MW358.52 g/mol
LogP4.84
Rot. Bonds17

About (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid

(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid (PubChem CID 98092713) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
PubChem CID98092713
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
SMILESCCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)O)OC(C)=O
InChIInChI=1S/C20H38O5/c1-3-4-5-6-8-11-14-18(22)19(25-17(2)21)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-16H2,1-2H3,(H,23,24)/t18-,19-/m0/s1
InChIKeyPEHFQVGCCUZNMA-OALUTQOASA-N
XLogP4.84
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.84
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

[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
6-(10-hydroxy-1-methoxy-1-oxooctadecan-9-yl)oxy-6-oxohexanoic acid
CID 166582005
3-hydroxyhexadecan-4-yl acetate
CID 59845354
9-(1-ethoxy-10-hydroxy-1-oxooctadecan-9-yl)oxy-9-oxononanoic acid
CID 166582249
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
13-benzoyloxy-12-hydroxyoctadecanoic acid
CID 139317358
(5-hydroxy-2-methylhenicosan-4-yl) acetate
CID 174261113
10-hydroxy-9-phosphonooxyoctadecanoic acid
CID 74089767

Frequently Asked Questions

What is the IUPAC name of (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid?
The IUPAC name of (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid (CID 98092713) is (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid.
What is the SMILES notation for (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid?
The canonical SMILES for (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid is CCCCCCCC[C@H](O)[C@H](CCCCCCCC(=O)O)OC(C)=O.
What is the InChIKey of (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid?
The InChIKey is PEHFQVGCCUZNMA-OALUTQOASA-N. The full InChI is InChI=1S/C20H38O5/c1-3-4-5-6-8-11-14-18(22)19(25-17(2)21)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-16H2,1-2H3,(H,23,24)/t18-,19-/m0/s1.
What are the key properties of (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid?
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid has a molecular weight of 358.52 g/mol, XLogP of 4.84, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid is sourced from PubChem (CID 98092713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).