(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol

C21H42O5 — CID 57346745

IUPAC(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C3H8O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-3(5)2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-5H,2H2,1H3/t17-;/m1./s1
InChIKeyWJNMPINWDAQWSW-UNTBIKODSA-N
MW374.56 g/mol
LogP4.44
Rot. Bonds16

About (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol

(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol (PubChem CID 57346745) has the molecular formula C21H42O5 and a molecular weight of 374.56 g/mol. Its IUPAC name is (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol.

Molecular Properties

Compound Name(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
PubChem CID57346745
Molecular FormulaC21H42O5
Molecular Weight374.56 g/mol
Exact Mass374.30
IUPAC Name(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C3H8O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-3(5)2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-5H,2H2,1H3/t17-;/m1./s1
InChIKeyWJNMPINWDAQWSW-UNTBIKODSA-N
XLogP4.44
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
2,2-bis(hydroxymethyl)propane-1,3-diol;(Z)-12-hydroxyoctadec-9-enoic acid
CID 174790146
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268

Frequently Asked Questions

What is the IUPAC name of (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol?
The IUPAC name of (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol (CID 57346745) is (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol.
What is the SMILES notation for (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol?
The canonical SMILES for (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol is CC(O)CO.CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)O.
What is the InChIKey of (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol?
The InChIKey is WJNMPINWDAQWSW-UNTBIKODSA-N. The full InChI is InChI=1S/C18H34O3.C3H8O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-3(5)2-4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-5H,2H2,1H3/t17-;/m1./s1.
What are the key properties of (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol?
(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol has a molecular weight of 374.56 g/mol, XLogP of 4.44, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol is sourced from PubChem (CID 57346745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).