18-hydroxytritriacontan-16-one

C33H66O2 — CID 86127863

IUPAC18-hydroxytritriacontan-16-one
SMILESCCCCCCCCCCCCCCCC(=O)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3
InChIKeyYICMKZPWMNXNFS-UHFFFAOYSA-N
MW494.89 g/mol
LogP11.27
Rot. Bonds30

About 18-hydroxytritriacontan-16-one

18-hydroxytritriacontan-16-one (PubChem CID 86127863) has the molecular formula C33H66O2 and a molecular weight of 494.89 g/mol. Its IUPAC name is 18-hydroxytritriacontan-16-one.

Molecular Properties

Compound Name18-hydroxytritriacontan-16-one
PubChem CID86127863
Molecular FormulaC33H66O2
Molecular Weight494.89 g/mol
Exact Mass494.51
IUPAC Name18-hydroxytritriacontan-16-one
SMILESCCCCCCCCCCCCCCCC(=O)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3
InChIKeyYICMKZPWMNXNFS-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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Frequently Asked Questions

What is the IUPAC name of 18-hydroxytritriacontan-16-one?
The IUPAC name of 18-hydroxytritriacontan-16-one (CID 86127863) is 18-hydroxytritriacontan-16-one.
What is the SMILES notation for 18-hydroxytritriacontan-16-one?
The canonical SMILES for 18-hydroxytritriacontan-16-one is CCCCCCCCCCCCCCCC(=O)CC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 18-hydroxytritriacontan-16-one?
The InChIKey is YICMKZPWMNXNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3.
What are the key properties of 18-hydroxytritriacontan-16-one?
18-hydroxytritriacontan-16-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 18-hydroxytritriacontan-16-one is sourced from PubChem (CID 86127863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).