1-cyclopropyltritriacontan-16-one

C36H70O — CID 175774225

IUPAC1-cyclopropyltritriacontan-16-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC1CC1
InChIInChI=1S/C36H70O/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-36(37)32-29-26-23-20-17-14-11-12-15-18-21-24-27-30-35-33-34-35/h35H,2-34H2,1H3
InChIKeyRUKPMYQVNJGXHG-UHFFFAOYSA-N
MW518.96 g/mol
LogP13.08
Rot. Bonds32

About 1-cyclopropyltritriacontan-16-one

1-cyclopropyltritriacontan-16-one (PubChem CID 175774225) has the molecular formula C36H70O and a molecular weight of 518.96 g/mol. Its IUPAC name is 1-cyclopropyltritriacontan-16-one.

Molecular Properties

Compound Name1-cyclopropyltritriacontan-16-one
PubChem CID175774225
Molecular FormulaC36H70O
Molecular Weight518.96 g/mol
Exact Mass518.54
IUPAC Name1-cyclopropyltritriacontan-16-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC1CC1
InChIInChI=1S/C36H70O/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-36(37)32-29-26-23-20-17-14-11-12-15-18-21-24-27-30-35-33-34-35/h35H,2-34H2,1H3
InChIKeyRUKPMYQVNJGXHG-UHFFFAOYSA-N
XLogP13.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.96
LogP ≤ 513.08
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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Related Compounds

1-cyclopentylhenicosan-4-one
CID 521722
1-(oxan-4-yl)dodecan-5-one
CID 114192976
1-cyclopentylpentadecan-3-one
CID 114969105
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
8-cyclohexyloctan-4-one
CID 143863986
azane;hexylcyclopropane
CID 135322230
nonatriacontane-8,29-dione
CID 150237018
pentacosan-7-one
CID 54551687
pentacosane-7,19-dione
CID 139254510

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyltritriacontan-16-one?
The IUPAC name of 1-cyclopropyltritriacontan-16-one (CID 175774225) is 1-cyclopropyltritriacontan-16-one.
What is the SMILES notation for 1-cyclopropyltritriacontan-16-one?
The canonical SMILES for 1-cyclopropyltritriacontan-16-one is CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC1CC1.
What is the InChIKey of 1-cyclopropyltritriacontan-16-one?
The InChIKey is RUKPMYQVNJGXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25-28-31-36(37)32-29-26-23-20-17-14-11-12-15-18-21-24-27-30-35-33-34-35/h35H,2-34H2,1H3.
What are the key properties of 1-cyclopropyltritriacontan-16-one?
1-cyclopropyltritriacontan-16-one has a molecular weight of 518.96 g/mol, XLogP of 13.08, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyltritriacontan-16-one is sourced from PubChem (CID 175774225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).