methyl (9R)-9-hydroxydocosanoate

C23H46O3 — CID 134814034

IUPACmethyl (9R)-9-hydroxydocosanoate
SMILESCCCCCCCCCCCCC[C@@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-13-16-19-22(24)20-17-14-12-15-18-21-23(25)26-2/h22,24H,3-21H2,1-2H3/t22-/m1/s1
InChIKeyUSPBAHSBOVOQCE-JOCHJYFZSA-N
MW370.62 g/mol
LogP6.95
Rot. Bonds20

About methyl (9R)-9-hydroxydocosanoate

methyl (9R)-9-hydroxydocosanoate (PubChem CID 134814034) has the molecular formula C23H46O3 and a molecular weight of 370.62 g/mol. Its IUPAC name is methyl (9R)-9-hydroxydocosanoate.

Molecular Properties

Compound Namemethyl (9R)-9-hydroxydocosanoate
PubChem CID134814034
Molecular FormulaC23H46O3
Molecular Weight370.62 g/mol
Exact Mass370.34
IUPAC Namemethyl (9R)-9-hydroxydocosanoate
SMILESCCCCCCCCCCCCC[C@@H](O)CCCCCCCC(=O)OC
InChIInChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-13-16-19-22(24)20-17-14-12-15-18-21-23(25)26-2/h22,24H,3-21H2,1-2H3/t22-/m1/s1
InChIKeyUSPBAHSBOVOQCE-JOCHJYFZSA-N
XLogP6.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 4-hydroxyoctadecanoate
CID 559005
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
decanoyl 7-hydroxyoctacosanoate
CID 91199944
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681

Frequently Asked Questions

What is the IUPAC name of methyl (9R)-9-hydroxydocosanoate?
The IUPAC name of methyl (9R)-9-hydroxydocosanoate (CID 134814034) is methyl (9R)-9-hydroxydocosanoate.
What is the SMILES notation for methyl (9R)-9-hydroxydocosanoate?
The canonical SMILES for methyl (9R)-9-hydroxydocosanoate is CCCCCCCCCCCCC[C@@H](O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9R)-9-hydroxydocosanoate?
The InChIKey is USPBAHSBOVOQCE-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H46O3/c1-3-4-5-6-7-8-9-10-11-13-16-19-22(24)20-17-14-12-15-18-21-23(25)26-2/h22,24H,3-21H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl (9R)-9-hydroxydocosanoate?
methyl (9R)-9-hydroxydocosanoate has a molecular weight of 370.62 g/mol, XLogP of 6.95, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9R)-9-hydroxydocosanoate is sourced from PubChem (CID 134814034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).