methyl 18,18-dihydroxyoctadecanoate

C19H38O4 — CID 151355235

IUPACmethyl 18,18-dihydroxyoctadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(O)O
InChIInChI=1S/C19H38O4/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h18,20-21H,2-17H2,1H3
InChIKeyONILHFYKGRVFPJ-UHFFFAOYSA-N
MW330.51 g/mol
LogP4.71
Rot. Bonds17

About methyl 18,18-dihydroxyoctadecanoate

methyl 18,18-dihydroxyoctadecanoate (PubChem CID 151355235) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl 18,18-dihydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl 18,18-dihydroxyoctadecanoate
PubChem CID151355235
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethyl 18,18-dihydroxyoctadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCCCC(O)O
InChIInChI=1S/C19H38O4/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h18,20-21H,2-17H2,1H3
InChIKeyONILHFYKGRVFPJ-UHFFFAOYSA-N
XLogP4.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 14-hydroxypentadecanoate
CID 13111893
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 21-methyldocosanoate
CID 14178788
methyl 8-hydroxy-7-methylnonanoate
CID 90765466
(2R)-2-hydroxy-9-methoxy-9-oxononanoic acid
CID 129391242
methyl 11,11-difluoroundecanoate
CID 121008047
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of methyl 18,18-dihydroxyoctadecanoate?
The IUPAC name of methyl 18,18-dihydroxyoctadecanoate (CID 151355235) is methyl 18,18-dihydroxyoctadecanoate.
What is the SMILES notation for methyl 18,18-dihydroxyoctadecanoate?
The canonical SMILES for methyl 18,18-dihydroxyoctadecanoate is COC(=O)CCCCCCCCCCCCCCCCC(O)O.
What is the InChIKey of methyl 18,18-dihydroxyoctadecanoate?
The InChIKey is ONILHFYKGRVFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h18,20-21H,2-17H2,1H3.
What are the key properties of methyl 18,18-dihydroxyoctadecanoate?
methyl 18,18-dihydroxyoctadecanoate has a molecular weight of 330.51 g/mol, XLogP of 4.71, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 18,18-dihydroxyoctadecanoate is sourced from PubChem (CID 151355235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).