methyl 9,11-bis(hydroxymethyl)octadecanoate

C21H42O4 — CID 58131062

IUPACmethyl 9,11-bis(hydroxymethyl)octadecanoate
SMILESCCCCCCCC(CO)CC(CO)CCCCCCCC(=O)OC
InChIInChI=1S/C21H42O4/c1-3-4-5-7-10-13-19(17-22)16-20(18-23)14-11-8-6-9-12-15-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3
InChIKeyHJVOHQGZZAZPEV-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.86
Rot. Bonds18

About methyl 9,11-bis(hydroxymethyl)octadecanoate

methyl 9,11-bis(hydroxymethyl)octadecanoate (PubChem CID 58131062) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is methyl 9,11-bis(hydroxymethyl)octadecanoate.

Molecular Properties

Compound Namemethyl 9,11-bis(hydroxymethyl)octadecanoate
PubChem CID58131062
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Namemethyl 9,11-bis(hydroxymethyl)octadecanoate
SMILESCCCCCCCC(CO)CC(CO)CCCCCCCC(=O)OC
InChIInChI=1S/C21H42O4/c1-3-4-5-7-10-13-19(17-22)16-20(18-23)14-11-8-6-9-12-15-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3
InChIKeyHJVOHQGZZAZPEV-UHFFFAOYSA-N
XLogP4.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.86
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

dimethyl 4-nonylheptanedioate
CID 168749478
methyl 18-propylhenicosanoate
CID 546011
methyl heptanoate
CID 7826
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 17-methyltetracosanoate
CID 91697154
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817

Frequently Asked Questions

What is the IUPAC name of methyl 9,11-bis(hydroxymethyl)octadecanoate?
The IUPAC name of methyl 9,11-bis(hydroxymethyl)octadecanoate (CID 58131062) is methyl 9,11-bis(hydroxymethyl)octadecanoate.
What is the SMILES notation for methyl 9,11-bis(hydroxymethyl)octadecanoate?
The canonical SMILES for methyl 9,11-bis(hydroxymethyl)octadecanoate is CCCCCCCC(CO)CC(CO)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9,11-bis(hydroxymethyl)octadecanoate?
The InChIKey is HJVOHQGZZAZPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-3-4-5-7-10-13-19(17-22)16-20(18-23)14-11-8-6-9-12-15-21(24)25-2/h19-20,22-23H,3-18H2,1-2H3.
What are the key properties of methyl 9,11-bis(hydroxymethyl)octadecanoate?
methyl 9,11-bis(hydroxymethyl)octadecanoate has a molecular weight of 358.56 g/mol, XLogP of 4.86, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,11-bis(hydroxymethyl)octadecanoate is sourced from PubChem (CID 58131062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).