18-(12-hydroxyoctadecoxy)octadecanoic acid

C36H72O4 — CID 121473917

IUPAC18-(12-hydroxyoctadecoxy)octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCCOCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H72O4/c1-2-3-4-25-30-35(37)31-26-21-17-13-12-16-20-24-29-34-40-33-28-23-19-15-11-9-7-5-6-8-10-14-18-22-27-32-36(38)39/h35,37H,2-34H2,1H3,(H,38,39)
InChIKeyVRRUZGDXZWJMQG-UHFFFAOYSA-N
MW568.97 g/mol
LogP11.56
Rot. Bonds35

About 18-(12-hydroxyoctadecoxy)octadecanoic acid

18-(12-hydroxyoctadecoxy)octadecanoic acid (PubChem CID 121473917) has the molecular formula C36H72O4 and a molecular weight of 568.97 g/mol. Its IUPAC name is 18-(12-hydroxyoctadecoxy)octadecanoic acid.

Molecular Properties

Compound Name18-(12-hydroxyoctadecoxy)octadecanoic acid
PubChem CID121473917
Molecular FormulaC36H72O4
Molecular Weight568.97 g/mol
Exact Mass568.54
IUPAC Name18-(12-hydroxyoctadecoxy)octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCCOCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C36H72O4/c1-2-3-4-25-30-35(37)31-26-21-17-13-12-16-20-24-29-34-40-33-28-23-19-15-11-9-7-5-6-8-10-14-18-22-27-32-36(38)39/h35,37H,2-34H2,1H3,(H,38,39)
InChIKeyVRRUZGDXZWJMQG-UHFFFAOYSA-N
XLogP11.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.97
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-hydroxyheptadecoxy)pentanoic acid
CID 139709374
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954

Frequently Asked Questions

What is the IUPAC name of 18-(12-hydroxyoctadecoxy)octadecanoic acid?
The IUPAC name of 18-(12-hydroxyoctadecoxy)octadecanoic acid (CID 121473917) is 18-(12-hydroxyoctadecoxy)octadecanoic acid.
What is the SMILES notation for 18-(12-hydroxyoctadecoxy)octadecanoic acid?
The canonical SMILES for 18-(12-hydroxyoctadecoxy)octadecanoic acid is CCCCCCC(O)CCCCCCCCCCCOCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-(12-hydroxyoctadecoxy)octadecanoic acid?
The InChIKey is VRRUZGDXZWJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O4/c1-2-3-4-25-30-35(37)31-26-21-17-13-12-16-20-24-29-34-40-33-28-23-19-15-11-9-7-5-6-8-10-14-18-22-27-32-36(38)39/h35,37H,2-34H2,1H3,(H,38,39).
What are the key properties of 18-(12-hydroxyoctadecoxy)octadecanoic acid?
18-(12-hydroxyoctadecoxy)octadecanoic acid has a molecular weight of 568.97 g/mol, XLogP of 11.56, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(12-hydroxyoctadecoxy)octadecanoic acid is sourced from PubChem (CID 121473917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).