6-hydroxytritriacontan-3-one

C33H66O2 — CID 163195749

IUPAC6-hydroxytritriacontan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCC(=O)CC
InChIInChI=1S/C33H66O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(35)31-30-32(34)4-2/h33,35H,3-31H2,1-2H3
InChIKeyCBJIKCGODUGAHN-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.27
Rot. Bonds30

About 6-hydroxytritriacontan-3-one

6-hydroxytritriacontan-3-one (PubChem CID 163195749) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is 6-hydroxytritriacontan-3-one.

Molecular Properties

Compound Name6-hydroxytritriacontan-3-one
PubChem CID163195749
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Name6-hydroxytritriacontan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCC(=O)CC
InChIInChI=1S/C33H66O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(35)31-30-32(34)4-2/h33,35H,3-31H2,1-2H3
InChIKeyCBJIKCGODUGAHN-UHFFFAOYSA-N
XLogP11.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.89
LogP ≤ 511.27
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

(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
4-hydroxyhexadecanoic acid
CID 5282904
25-hydroxyhexatetracontan-21-one
CID 163029416
CID 159048061
CID 159048061
nonacosane-7,20-diol
CID 174949468
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
4-hydroxyheptadecan-7-one
CID 10934542
tetratetracontan-22-ol
CID 91434437
icosan-6-ol
CID 19931277

Frequently Asked Questions

What is the IUPAC name of 6-hydroxytritriacontan-3-one?
The IUPAC name of 6-hydroxytritriacontan-3-one (CID 163195749) is 6-hydroxytritriacontan-3-one.
What is the SMILES notation for 6-hydroxytritriacontan-3-one?
The canonical SMILES for 6-hydroxytritriacontan-3-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CCC(=O)CC.
What is the InChIKey of 6-hydroxytritriacontan-3-one?
The InChIKey is CBJIKCGODUGAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33(35)31-30-32(34)4-2/h33,35H,3-31H2,1-2H3.
What are the key properties of 6-hydroxytritriacontan-3-one?
6-hydroxytritriacontan-3-one has a molecular weight of 494.89 g/mol, XLogP of 11.27, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxytritriacontan-3-one is sourced from PubChem (CID 163195749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).