[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate

C48H96O4 — CID 99712599

IUPAC[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC
InChIInChI=1S/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3/t46-,47+/m0/s1
InChIKeyYOCODWKDRYTJHK-KBRGEABDSA-N
MW737.29 g/mol
LogP15.68
Rot. Bonds45

About [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate

[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate (PubChem CID 99712599) has the molecular formula C48H96O4 and a molecular weight of 737.29 g/mol. Its IUPAC name is [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
PubChem CID99712599
Molecular FormulaC48H96O4
Molecular Weight737.29 g/mol
Exact Mass736.73
IUPAC Name[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC
InChIInChI=1S/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3/t46-,47+/m0/s1
InChIKeyYOCODWKDRYTJHK-KBRGEABDSA-N
XLogP15.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.29
LogP ≤ 515.68
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

2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
2-hydroxyhexyl icosanoate
CID 178043502
2-hydroxypentyl hexadecanoate
CID 178043487
2-hydroxypentyl heptanoate
CID 19808030
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate?
The IUPAC name of [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate (CID 99712599) is [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate.
What is the SMILES notation for [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate?
The canonical SMILES for [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)COC(=O)CCCCCCCCCC[C@@H](O)CCCCCC.
What is the InChIKey of [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate?
The InChIKey is YOCODWKDRYTJHK-KBRGEABDSA-N. The full InChI is InChI=1S/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3/t46-,47+/m0/s1.
What are the key properties of [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate?
[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate has a molecular weight of 737.29 g/mol, XLogP of 15.68, 45 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate is sourced from PubChem (CID 99712599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).