(22S)-22-hydroxytetratriacontan-13-one

C34H68O2 — CID 162898768

IUPAC(22S)-22-hydroxytetratriacontan-13-one
SMILESCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](O)CCCCCCCCCCCC
InChIInChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3/t33-/m0/s1
InChIKeyLJBLOIRMOMZGOI-XIFFEERXSA-N
MW508.92 g/mol
LogP11.66
Rot. Bonds31

About (22S)-22-hydroxytetratriacontan-13-one

(22S)-22-hydroxytetratriacontan-13-one (PubChem CID 162898768) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is (22S)-22-hydroxytetratriacontan-13-one.

Molecular Properties

Compound Name(22S)-22-hydroxytetratriacontan-13-one
PubChem CID162898768
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Name(22S)-22-hydroxytetratriacontan-13-one
SMILESCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](O)CCCCCCCCCCCC
InChIInChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3/t33-/m0/s1
InChIKeyLJBLOIRMOMZGOI-XIFFEERXSA-N
XLogP11.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.66
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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Related Compounds

25-hydroxyhexatetracontan-21-one
CID 163029416
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
(3R)-3-hydroxytriacontan-11-one
CID 163074404
36,47-dihydroxyhenpentacontan-4-one
CID 15693545
(5R)-5-hydroxyhentriacontane-14,16-dione
CID 162890946
25-hydroxy-33-methylpentatriacontan-6-one
CID 14825159
1,8-dihydroxyhexacosan-4-one
CID 141328013
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
11-hydroxynonadecan-9-one
CID 100944351
4-hydroxyheptadecan-7-one
CID 10934542
6-hydroxypentacosan-8-one
CID 131751819
(10S)-10-hydroxyoctadecanoic acid
CID 91864452

Frequently Asked Questions

What is the IUPAC name of (22S)-22-hydroxytetratriacontan-13-one?
The IUPAC name of (22S)-22-hydroxytetratriacontan-13-one (CID 162898768) is (22S)-22-hydroxytetratriacontan-13-one.
What is the SMILES notation for (22S)-22-hydroxytetratriacontan-13-one?
The canonical SMILES for (22S)-22-hydroxytetratriacontan-13-one is CCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](O)CCCCCCCCCCCC.
What is the InChIKey of (22S)-22-hydroxytetratriacontan-13-one?
The InChIKey is LJBLOIRMOMZGOI-XIFFEERXSA-N. The full InChI is InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-21-25-29-33(35)31-27-23-19-20-24-28-32-34(36)30-26-22-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3/t33-/m0/s1.
What are the key properties of (22S)-22-hydroxytetratriacontan-13-one?
(22S)-22-hydroxytetratriacontan-13-one has a molecular weight of 508.92 g/mol, XLogP of 11.66, 31 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (22S)-22-hydroxytetratriacontan-13-one is sourced from PubChem (CID 162898768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).