(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid

C21H38O5 — CID 175741411

IUPAC(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C3H4O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3(4)5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2H,1H2,(H,4,5)/b12-9-;/t17-;/m1./s1
InChIKeyDZAFFSYOXNVDJG-DPMBMXLASA-N
MW370.53 g/mol
LogP5.34
Rot. Bonds16

About (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid

(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid (PubChem CID 175741411) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Name(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid
PubChem CID175741411
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3.C3H4O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3(4)5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2H,1H2,(H,4,5)/b12-9-;/t17-;/m1./s1
InChIKeyDZAFFSYOXNVDJG-DPMBMXLASA-N
XLogP5.34
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
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 (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid?
The IUPAC name of (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid (CID 175741411) is (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid.
What is the SMILES notation for (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid?
The canonical SMILES for (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid is C=CC(=O)O.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid?
The InChIKey is DZAFFSYOXNVDJG-DPMBMXLASA-N. The full InChI is InChI=1S/C18H34O3.C3H4O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-2-3(4)5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);2H,1H2,(H,4,5)/b12-9-;/t17-;/m1./s1.
What are the key properties of (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid?
(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid has a molecular weight of 370.53 g/mol, XLogP of 5.34, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 175741411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).