methyl 9,10-dihydroxydodecanoate

C13H26O4 — CID 15693504

IUPACmethyl 9,10-dihydroxydodecanoate
SMILESCCC(O)C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C13H26O4/c1-3-11(14)12(15)9-7-5-4-6-8-10-13(16)17-2/h11-12,14-15H,3-10H2,1-2H3
InChIKeyGWUFRVIMVIVJEK-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.02
Rot. Bonds10

About methyl 9,10-dihydroxydodecanoate

methyl 9,10-dihydroxydodecanoate (PubChem CID 15693504) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 9,10-dihydroxydodecanoate.

Molecular Properties

Compound Namemethyl 9,10-dihydroxydodecanoate
PubChem CID15693504
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Namemethyl 9,10-dihydroxydodecanoate
SMILESCCC(O)C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C13H26O4/c1-3-11(14)12(15)9-7-5-4-6-8-10-13(16)17-2/h11-12,14-15H,3-10H2,1-2H3
InChIKeyGWUFRVIMVIVJEK-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.02
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

methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
methyl (7R)-7-hydroxyoctanoate
CID 13111883
methyl 9-hydroxydecanoate
CID 530430
methyl 11,11-difluoroundecanoate
CID 121008047
methyl 14-hydroxypentadecanoate
CID 13111893

Frequently Asked Questions

What is the IUPAC name of methyl 9,10-dihydroxydodecanoate?
The IUPAC name of methyl 9,10-dihydroxydodecanoate (CID 15693504) is methyl 9,10-dihydroxydodecanoate.
What is the SMILES notation for methyl 9,10-dihydroxydodecanoate?
The canonical SMILES for methyl 9,10-dihydroxydodecanoate is CCC(O)C(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9,10-dihydroxydodecanoate?
The InChIKey is GWUFRVIMVIVJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-3-11(14)12(15)9-7-5-4-6-8-10-13(16)17-2/h11-12,14-15H,3-10H2,1-2H3.
What are the key properties of methyl 9,10-dihydroxydodecanoate?
methyl 9,10-dihydroxydodecanoate has a molecular weight of 246.35 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10-dihydroxydodecanoate is sourced from PubChem (CID 15693504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).