17,18,19-trihydroxypentatriacontanedioic acid

C35H68O7 — CID 22665136

IUPAC17,18,19-trihydroxypentatriacontanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(O)C(O)C(O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H68O7/c36-31(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-33(38)39)35(42)32(37)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34(40)41/h31-32,35-37,42H,1-30H2,(H,38,39)(H,40,41)
InChIKeyFIAOZXWXOJKZLV-UHFFFAOYSA-N
MW600.92 g/mol
LogP8.94
Rot. Bonds34

About 17,18,19-trihydroxypentatriacontanedioic acid

17,18,19-trihydroxypentatriacontanedioic acid (PubChem CID 22665136) has the molecular formula C35H68O7 and a molecular weight of 600.92 g/mol. Its IUPAC name is 17,18,19-trihydroxypentatriacontanedioic acid.

Molecular Properties

Compound Name17,18,19-trihydroxypentatriacontanedioic acid
PubChem CID22665136
Molecular FormulaC35H68O7
Molecular Weight600.92 g/mol
Exact Mass600.50
IUPAC Name17,18,19-trihydroxypentatriacontanedioic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(O)C(O)C(O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C35H68O7/c36-31(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-33(38)39)35(42)32(37)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34(40)41/h31-32,35-37,42H,1-30H2,(H,38,39)(H,40,41)
InChIKeyFIAOZXWXOJKZLV-UHFFFAOYSA-N
XLogP8.94
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.92
LogP ≤ 58.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,8-dihydroxyhexadecanedioic acid
CID 14556981
(9S,10S)-9,10,16-trihydroxyhexadecanoic acid
CID 7269318
(9R,10R)-9,10,16-trihydroxyhexadecanoic acid
CID 7060884
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
19,20,21-trihydroxyhenicosanoic acid
CID 54189389
(19R,20R)-19,20-dihydroxydocosanoic acid
CID 131704445
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5-hydroxytridecanedioic acid
CID 139805426
19-hydroxyicosanoic acid
CID 14535566
20-hydroxyhenicosanoic acid
CID 19591814
2-hydroxynonanedioic acid
CID 12760708
5,6-dihydroxyoctadecanoic acid
CID 5282926

Frequently Asked Questions

What is the IUPAC name of 17,18,19-trihydroxypentatriacontanedioic acid?
The IUPAC name of 17,18,19-trihydroxypentatriacontanedioic acid (CID 22665136) is 17,18,19-trihydroxypentatriacontanedioic acid.
What is the SMILES notation for 17,18,19-trihydroxypentatriacontanedioic acid?
The canonical SMILES for 17,18,19-trihydroxypentatriacontanedioic acid is O=C(O)CCCCCCCCCCCCCCCC(O)C(O)C(O)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17,18,19-trihydroxypentatriacontanedioic acid?
The InChIKey is FIAOZXWXOJKZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O7/c36-31(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-33(38)39)35(42)32(37)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34(40)41/h31-32,35-37,42H,1-30H2,(H,38,39)(H,40,41).
What are the key properties of 17,18,19-trihydroxypentatriacontanedioic acid?
17,18,19-trihydroxypentatriacontanedioic acid has a molecular weight of 600.92 g/mol, XLogP of 8.94, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18,19-trihydroxypentatriacontanedioic acid is sourced from PubChem (CID 22665136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).