2-octadecylcyclopentan-1-one

C23H44O — CID 91698417

IUPAC2-octadecylcyclopentan-1-one
SMILESCCCCCCCCCCCCCCCCCCC1CCCC1=O
InChIInChI=1S/C23H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(22)24/h22H,2-21H2,1H3
InChIKeyBADSJUDKCXSOCS-UHFFFAOYSA-N
MW336.60 g/mol
LogP8.01
Rot. Bonds17

About 2-octadecylcyclopentan-1-one

2-octadecylcyclopentan-1-one (PubChem CID 91698417) has the molecular formula C23H44O and a molecular weight of 336.60 g/mol. Its IUPAC name is 2-octadecylcyclopentan-1-one.

Molecular Properties

Compound Name2-octadecylcyclopentan-1-one
PubChem CID91698417
Molecular FormulaC23H44O
Molecular Weight336.60 g/mol
Exact Mass336.34
IUPAC Name2-octadecylcyclopentan-1-one
SMILESCCCCCCCCCCCCCCCCCCC1CCCC1=O
InChIInChI=1S/C23H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(22)24/h22H,2-21H2,1H3
InChIKeyBADSJUDKCXSOCS-UHFFFAOYSA-N
XLogP8.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.60
LogP ≤ 58.01
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

Muskone
CID 10947
6,10,14-Trimethyl-2-pentadecanone
CID 10408
2-Heptylcyclopentanone
CID 8710
6,10-Dimethylundecan-2-one
CID 95495
2,6,8-Trimethyl-4-nonanone
CID 61057
2-Dodecylcyclobutanone
CID 161875
5-Methyl-2-octanone
CID 42802
2-Hexylcyclopentanone
CID 114454
2-Cyclopentylcyclopentanone
CID 21003
2-Methyl-4-undecanone
CID 246924
2,2,5-Trimethyl-5-pentylcyclopentanone
CID 103402
2-Propanone, 1-cyclopentyl-
CID 136897

Frequently Asked Questions

What is the IUPAC name of 2-octadecylcyclopentan-1-one?
The IUPAC name of 2-octadecylcyclopentan-1-one (CID 91698417) is 2-octadecylcyclopentan-1-one.
What is the SMILES notation for 2-octadecylcyclopentan-1-one?
The canonical SMILES for 2-octadecylcyclopentan-1-one is CCCCCCCCCCCCCCCCCCC1CCCC1=O.
What is the InChIKey of 2-octadecylcyclopentan-1-one?
The InChIKey is BADSJUDKCXSOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(22)24/h22H,2-21H2,1H3.
What are the key properties of 2-octadecylcyclopentan-1-one?
2-octadecylcyclopentan-1-one has a molecular weight of 336.60 g/mol, XLogP of 8.01, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylcyclopentan-1-one is sourced from PubChem (CID 91698417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).