methyl 9-hydroxyoctadecanoate

C19H38O3 — CID 593159

IUPACmethyl 9-hydroxyoctadecanoate
SMILESCCCCCCCCCC(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H38O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
InChIKeyQDFNTRIETZJNIC-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.39
Rot. Bonds16

About methyl 9-hydroxyoctadecanoate

methyl 9-hydroxyoctadecanoate (PubChem CID 593159) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is methyl 9-hydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl 9-hydroxyoctadecanoate
PubChem CID593159
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Namemethyl 9-hydroxyoctadecanoate
SMILESCCCCCCCCCC(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H38O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
InChIKeyQDFNTRIETZJNIC-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.39
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 (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
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
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
decanoyl 7-hydroxyoctacosanoate
CID 91199944

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxyoctadecanoate?
The IUPAC name of methyl 9-hydroxyoctadecanoate (CID 593159) is methyl 9-hydroxyoctadecanoate.
What is the SMILES notation for methyl 9-hydroxyoctadecanoate?
The canonical SMILES for methyl 9-hydroxyoctadecanoate is CCCCCCCCCC(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-hydroxyoctadecanoate?
The InChIKey is QDFNTRIETZJNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3.
What are the key properties of methyl 9-hydroxyoctadecanoate?
methyl 9-hydroxyoctadecanoate has a molecular weight of 314.51 g/mol, XLogP of 5.39, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxyoctadecanoate is sourced from PubChem (CID 593159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).