2-(3-butylsulfonylpropyl)cyclododecan-1-one

C19H36O3S — CID 20501205

IUPAC2-(3-butylsulfonylpropyl)cyclododecan-1-one
SMILESCCCCS(=O)(=O)CCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C19H36O3S/c1-2-3-16-23(21,22)17-12-14-18-13-10-8-6-4-5-7-9-11-15-19(18)20/h18H,2-17H2,1H3
InChIKeyWFJGVKHGLPRHFH-UHFFFAOYSA-N
MW344.56 g/mol
LogP5.08
Rot. Bonds7

About 2-(3-butylsulfonylpropyl)cyclododecan-1-one

2-(3-butylsulfonylpropyl)cyclododecan-1-one (PubChem CID 20501205) has the molecular formula C19H36O3S and a molecular weight of 344.56 g/mol. Its IUPAC name is 2-(3-butylsulfonylpropyl)cyclododecan-1-one.

Molecular Properties

Compound Name2-(3-butylsulfonylpropyl)cyclododecan-1-one
PubChem CID20501205
Molecular FormulaC19H36O3S
Molecular Weight344.56 g/mol
Exact Mass344.24
IUPAC Name2-(3-butylsulfonylpropyl)cyclododecan-1-one
SMILESCCCCS(=O)(=O)CCCC1CCCCCCCCCCC1=O
InChIInChI=1S/C19H36O3S/c1-2-3-16-23(21,22)17-12-14-18-13-10-8-6-4-5-7-9-11-15-19(18)20/h18H,2-17H2,1H3
InChIKeyWFJGVKHGLPRHFH-UHFFFAOYSA-N
XLogP5.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-butylsulfonylethyl)cyclopentan-1-one
CID 79576845
2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-pentylcyclohexan-1-one
CID 86310435
2-butylcyclohexan-1-one;ethene
CID 174843360
2-(2-propylsulfonylethyl)cyclopentan-1-one
CID 79575849
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
2-decylcyclopentan-1-one
CID 12823821
2-butylcyclopentan-1-one;methanamine
CID 174247706
formic acid;2-pentylcyclohexan-1-one
CID 174877274
2-butylcyclopentan-1-one;N,N-dimethylmethanamine
CID 145289923
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446
hexyl-methyl-[6-(2-oxocyclohexyl)hexyl]sulfanium
CID 151800654

Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfonylpropyl)cyclododecan-1-one?
The IUPAC name of 2-(3-butylsulfonylpropyl)cyclododecan-1-one (CID 20501205) is 2-(3-butylsulfonylpropyl)cyclododecan-1-one.
What is the SMILES notation for 2-(3-butylsulfonylpropyl)cyclododecan-1-one?
The canonical SMILES for 2-(3-butylsulfonylpropyl)cyclododecan-1-one is CCCCS(=O)(=O)CCCC1CCCCCCCCCCC1=O.
What is the InChIKey of 2-(3-butylsulfonylpropyl)cyclododecan-1-one?
The InChIKey is WFJGVKHGLPRHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3S/c1-2-3-16-23(21,22)17-12-14-18-13-10-8-6-4-5-7-9-11-15-19(18)20/h18H,2-17H2,1H3.
What are the key properties of 2-(3-butylsulfonylpropyl)cyclododecan-1-one?
2-(3-butylsulfonylpropyl)cyclododecan-1-one has a molecular weight of 344.56 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfonylpropyl)cyclododecan-1-one is sourced from PubChem (CID 20501205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).