18,21-dihydroxytriacontanoic acid

C30H60O4 — CID 169277047

IUPAC18,21-dihydroxytriacontanoic acid
SMILESCCCCCCCCCC(O)CCC(O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H60O4/c1-2-3-4-5-14-17-20-23-28(31)26-27-29(32)24-21-18-15-12-10-8-6-7-9-11-13-16-19-22-25-30(33)34/h28-29,31-32H,2-27H2,1H3,(H,33,34)
InChIKeyLPVMXOFWNLAMSC-UHFFFAOYSA-N
MW484.81 g/mol
LogP8.96
Rot. Bonds28

About 18,21-dihydroxytriacontanoic acid

18,21-dihydroxytriacontanoic acid (PubChem CID 169277047) has the molecular formula C30H60O4 and a molecular weight of 484.81 g/mol. Its IUPAC name is 18,21-dihydroxytriacontanoic acid.

Molecular Properties

Compound Name18,21-dihydroxytriacontanoic acid
PubChem CID169277047
Molecular FormulaC30H60O4
Molecular Weight484.81 g/mol
Exact Mass484.45
IUPAC Name18,21-dihydroxytriacontanoic acid
SMILESCCCCCCCCCC(O)CCC(O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H60O4/c1-2-3-4-5-14-17-20-23-28(31)26-27-29(32)24-21-18-15-12-10-8-6-7-9-11-13-16-19-22-25-30(33)34/h28-29,31-32H,2-27H2,1H3,(H,33,34)
InChIKeyLPVMXOFWNLAMSC-UHFFFAOYSA-N
XLogP8.96
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 18,21-dihydroxytriacontanoic acid?
The IUPAC name of 18,21-dihydroxytriacontanoic acid (CID 169277047) is 18,21-dihydroxytriacontanoic acid.
What is the SMILES notation for 18,21-dihydroxytriacontanoic acid?
The canonical SMILES for 18,21-dihydroxytriacontanoic acid is CCCCCCCCCC(O)CCC(O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18,21-dihydroxytriacontanoic acid?
The InChIKey is LPVMXOFWNLAMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O4/c1-2-3-4-5-14-17-20-23-28(31)26-27-29(32)24-21-18-15-12-10-8-6-7-9-11-13-16-19-22-25-30(33)34/h28-29,31-32H,2-27H2,1H3,(H,33,34).
What are the key properties of 18,21-dihydroxytriacontanoic acid?
18,21-dihydroxytriacontanoic acid has a molecular weight of 484.81 g/mol, XLogP of 8.96, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dihydroxytriacontanoic acid is sourced from PubChem (CID 169277047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).