5-hydroxy-4-tetradecylicosan-3-one

C34H68O2 — CID 163111757

IUPAC5-hydroxy-4-tetradecylicosan-3-one
SMILESCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)CC
InChIInChI=1S/C34H68O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36)32(33(35)6-3)30-28-26-24-22-20-18-16-14-12-10-8-5-2/h32,34,36H,4-31H2,1-3H3
InChIKeyNXIJYEYHRRHGRC-UHFFFAOYSA-N
MW508.92 g/mol
LogP11.52
Rot. Bonds30

About 5-hydroxy-4-tetradecylicosan-3-one

5-hydroxy-4-tetradecylicosan-3-one (PubChem CID 163111757) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is 5-hydroxy-4-tetradecylicosan-3-one.

Molecular Properties

Compound Name5-hydroxy-4-tetradecylicosan-3-one
PubChem CID163111757
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Name5-hydroxy-4-tetradecylicosan-3-one
SMILESCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)CC
InChIInChI=1S/C34H68O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36)32(33(35)6-3)30-28-26-24-22-20-18-16-14-12-10-8-5-2/h32,34,36H,4-31H2,1-3H3
InChIKeyNXIJYEYHRRHGRC-UHFFFAOYSA-N
XLogP11.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-tetradecylicosan-3-one?
The IUPAC name of 5-hydroxy-4-tetradecylicosan-3-one (CID 163111757) is 5-hydroxy-4-tetradecylicosan-3-one.
What is the SMILES notation for 5-hydroxy-4-tetradecylicosan-3-one?
The canonical SMILES for 5-hydroxy-4-tetradecylicosan-3-one is CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)CC.
What is the InChIKey of 5-hydroxy-4-tetradecylicosan-3-one?
The InChIKey is NXIJYEYHRRHGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34(36)32(33(35)6-3)30-28-26-24-22-20-18-16-14-12-10-8-5-2/h32,34,36H,4-31H2,1-3H3.
What are the key properties of 5-hydroxy-4-tetradecylicosan-3-one?
5-hydroxy-4-tetradecylicosan-3-one has a molecular weight of 508.92 g/mol, XLogP of 11.52, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-tetradecylicosan-3-one is sourced from PubChem (CID 163111757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).