methyl 9,18-dihydroxy-10-methoxyoctadecanoate

C20H40O5 — CID 162861022

IUPACmethyl 9,18-dihydroxy-10-methoxyoctadecanoate
SMILESCOC(=O)CCCCCCCC(O)C(CCCCCCCCO)OC
InChIInChI=1S/C20H40O5/c1-24-19(15-11-7-3-4-9-13-17-21)18(22)14-10-6-5-8-12-16-20(23)25-2/h18-19,21-22H,3-17H2,1-2H3
InChIKeyNUFKGRYSSIJFND-UHFFFAOYSA-N
MW360.54 g/mol
LogP3.99
Rot. Bonds18

About methyl 9,18-dihydroxy-10-methoxyoctadecanoate

methyl 9,18-dihydroxy-10-methoxyoctadecanoate (PubChem CID 162861022) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is methyl 9,18-dihydroxy-10-methoxyoctadecanoate.

Molecular Properties

Compound Namemethyl 9,18-dihydroxy-10-methoxyoctadecanoate
PubChem CID162861022
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Namemethyl 9,18-dihydroxy-10-methoxyoctadecanoate
SMILESCOC(=O)CCCCCCCC(O)C(CCCCCCCCO)OC
InChIInChI=1S/C20H40O5/c1-24-19(15-11-7-3-4-9-13-17-21)18(22)14-10-6-5-8-12-16-20(23)25-2/h18-19,21-22H,3-17H2,1-2H3
InChIKeyNUFKGRYSSIJFND-UHFFFAOYSA-N
XLogP3.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
(9R,10R)-9,18-dihydroxy-10-methoxyoctadecanoic acid
CID 162911871
methyl 10-hydroxy-9-(4-hydroxybutoxy)octadecanoate
CID 166581998
methyl (9S)-9,16-dihydroxyhexadecanoate
CID 162875043
methyl 10,18-dihydroxyoctadecanoate
CID 129219404
methyl 14-hydroxytetradecanoate
CID 13245690
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 9,10-dihydroxydodecanoate
CID 15693504
2-hydroxyethyl 9,12-dihydroxy-10,13-dimethoxyoctadecanoate
CID 121278723
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 4,8-dihydroxyoctanoate
CID 174750860
methyl (6R)-6,8-dihydroxyoctanoate
CID 10442514

Frequently Asked Questions

What is the IUPAC name of methyl 9,18-dihydroxy-10-methoxyoctadecanoate?
The IUPAC name of methyl 9,18-dihydroxy-10-methoxyoctadecanoate (CID 162861022) is methyl 9,18-dihydroxy-10-methoxyoctadecanoate.
What is the SMILES notation for methyl 9,18-dihydroxy-10-methoxyoctadecanoate?
The canonical SMILES for methyl 9,18-dihydroxy-10-methoxyoctadecanoate is COC(=O)CCCCCCCC(O)C(CCCCCCCCO)OC.
What is the InChIKey of methyl 9,18-dihydroxy-10-methoxyoctadecanoate?
The InChIKey is NUFKGRYSSIJFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5/c1-24-19(15-11-7-3-4-9-13-17-21)18(22)14-10-6-5-8-12-16-20(23)25-2/h18-19,21-22H,3-17H2,1-2H3.
What are the key properties of methyl 9,18-dihydroxy-10-methoxyoctadecanoate?
methyl 9,18-dihydroxy-10-methoxyoctadecanoate has a molecular weight of 360.54 g/mol, XLogP of 3.99, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,18-dihydroxy-10-methoxyoctadecanoate is sourced from PubChem (CID 162861022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).