2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid

C23H46O7 — CID 174790146

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H34O3.C5H12O4/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;6-1-5(2-7,3-8)4-9/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);6-9H,1-4H2/b12-9-;
InChIKeyOGHHLLMMEYAULC-MWMYENNMSA-N
MW434.61 g/mol
LogP3.02
Rot. Bonds19

About 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid (PubChem CID 174790146) has the molecular formula C23H46O7 and a molecular weight of 434.61 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
PubChem CID174790146
Molecular FormulaC23H46O7
Molecular Weight434.61 g/mol
Exact Mass434.32
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/C18H34O3.C5H12O4/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;6-1-5(2-7,3-8)4-9/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);6-9H,1-4H2/b12-9-;
InChIKeyOGHHLLMMEYAULC-MWMYENNMSA-N
XLogP3.02
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
CID 57346745
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid (CID 174790146) is 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid is CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is OGHHLLMMEYAULC-MWMYENNMSA-N. The full InChI is InChI=1S/C18H34O3.C5H12O4/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;6-1-5(2-7,3-8)4-9/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);6-9H,1-4H2/b12-9-;.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 434.61 g/mol, XLogP of 3.02, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 174790146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).