3-(1-hydroxynonyl)undecanedioic acid

C20H38O5 — CID 20572461

IUPAC3-(1-hydroxynonyl)undecanedioic acid
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C20H38O5/c1-2-3-4-5-8-11-14-18(21)17(16-20(24)25)13-10-7-6-9-12-15-19(22)23/h17-18,21H,2-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyBVVXBHYMTJKRCR-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.00
Rot. Bonds18

About 3-(1-hydroxynonyl)undecanedioic acid

3-(1-hydroxynonyl)undecanedioic acid (PubChem CID 20572461) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-(1-hydroxynonyl)undecanedioic acid.

Molecular Properties

Compound Name3-(1-hydroxynonyl)undecanedioic acid
PubChem CID20572461
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name3-(1-hydroxynonyl)undecanedioic acid
SMILESCCCCCCCCC(O)C(CCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C20H38O5/c1-2-3-4-5-8-11-14-18(21)17(16-20(24)25)13-10-7-6-9-12-15-19(22)23/h17-18,21H,2-16H2,1H3,(H,22,23)(H,24,25)
InChIKeyBVVXBHYMTJKRCR-UHFFFAOYSA-N
XLogP5.00
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.00
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

(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
3-(1,6-dihydroxyhexyl)dodecanedioic acid
CID 91441769
5,6-dihydroxyoctadecanoic acid
CID 5282926
octanoic acid;tridecane-1,2,3-triol
CID 162007847
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
dodecane-1,1-diol;hexanedioic acid
CID 160695318
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxynonyl)undecanedioic acid?
The IUPAC name of 3-(1-hydroxynonyl)undecanedioic acid (CID 20572461) is 3-(1-hydroxynonyl)undecanedioic acid.
What is the SMILES notation for 3-(1-hydroxynonyl)undecanedioic acid?
The canonical SMILES for 3-(1-hydroxynonyl)undecanedioic acid is CCCCCCCCC(O)C(CCCCCCCC(=O)O)CC(=O)O.
What is the InChIKey of 3-(1-hydroxynonyl)undecanedioic acid?
The InChIKey is BVVXBHYMTJKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-2-3-4-5-8-11-14-18(21)17(16-20(24)25)13-10-7-6-9-12-15-19(22)23/h17-18,21H,2-16H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-(1-hydroxynonyl)undecanedioic acid?
3-(1-hydroxynonyl)undecanedioic acid has a molecular weight of 358.52 g/mol, XLogP of 5.00, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxynonyl)undecanedioic acid is sourced from PubChem (CID 20572461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).