tritriacontan-3-one

C33H66O — CID 545660

IUPACtritriacontan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC
InChIInChI=1S/C33H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h3-32H2,1-2H3
InChIKeyAJSCLJOGICXEJM-UHFFFAOYSA-N
MW478.89 g/mol
LogP12.30
Rot. Bonds30

About tritriacontan-3-one

tritriacontan-3-one (PubChem CID 545660) has the molecular formula C33H66O and a molecular weight of 478.89 g/mol. Its IUPAC name is tritriacontan-3-one.

Molecular Properties

Compound Nametritriacontan-3-one
PubChem CID545660
Molecular FormulaC33H66O
Molecular Weight478.89 g/mol
Exact Mass478.51
IUPAC Nametritriacontan-3-one
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC
InChIInChI=1S/C33H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h3-32H2,1-2H3
InChIKeyAJSCLJOGICXEJM-UHFFFAOYSA-N
XLogP12.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tritriacontan-3-one?
The IUPAC name of tritriacontan-3-one (CID 545660) is tritriacontan-3-one.
What is the SMILES notation for tritriacontan-3-one?
The canonical SMILES for tritriacontan-3-one is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC.
What is the InChIKey of tritriacontan-3-one?
The InChIKey is AJSCLJOGICXEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)4-2/h3-32H2,1-2H3.
What are the key properties of tritriacontan-3-one?
tritriacontan-3-one has a molecular weight of 478.89 g/mol, XLogP of 12.30, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tritriacontan-3-one is sourced from PubChem (CID 545660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).