pentane;3,3,6,6-tetramethylazepan-2-one

C15H31NO — CID 142516507

IUPACpentane;3,3,6,6-tetramethylazepan-2-one
SMILESCC1(C)CCC(C)(C)C(=O)NC1.CCCCC
InChIInChI=1S/C10H19NO.C5H12/c1-9(2)5-6-10(3,4)8(12)11-7-9;1-3-5-4-2/h5-7H2,1-4H3,(H,11,12);3-5H2,1-2H3
InChIKeyKFQNCPHQLUUQKM-UHFFFAOYSA-N
MW241.42 g/mol
LogP4.15
Rot. Bonds2

About pentane;3,3,6,6-tetramethylazepan-2-one

pentane;3,3,6,6-tetramethylazepan-2-one (PubChem CID 142516507) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is pentane;3,3,6,6-tetramethylazepan-2-one.

Molecular Properties

Compound Namepentane;3,3,6,6-tetramethylazepan-2-one
PubChem CID142516507
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Namepentane;3,3,6,6-tetramethylazepan-2-one
SMILESCC1(C)CCC(C)(C)C(=O)NC1.CCCCC
InChIInChI=1S/C10H19NO.C5H12/c1-9(2)5-6-10(3,4)8(12)11-7-9;1-3-5-4-2/h5-7H2,1-4H3,(H,11,12);3-5H2,1-2H3
InChIKeyKFQNCPHQLUUQKM-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-hexyl-2,5,5-trimethylcyclopentan-1-one
CID 23346843
3-ethyl-3-propylazetidin-2-one
CID 55286794
(3R)-3,5,5-trimethyl-3-[(2R)-2,6,6-trimethyl-3-oxopiperazin-2-yl]piperazin-2-one
CID 92573453
6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 135065825
4-butyl-4-methylazetidin-2-one
CID 100957433
3,3-dichloro-4,4,6,6-tetramethylazepan-2-one
CID 117060448
5,5-dimethyl-1,3-oxazepan-2-one;ethane
CID 143321843
4-methyl-4-propylpyrrolidin-2-one
CID 66106736
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
2,2,5-trimethyl-5-pentanoylcyclopentan-1-one
CID 168860214
(6S)-6-(hydroxymethyl)-3,3-dimethyl-6-propyloxan-2-one
CID 68861388
(1R,5R)-1-butyl-5-methyl-6-oxabicyclo[3.2.0]heptane-2,7-dione
CID 101035014

Frequently Asked Questions

What is the IUPAC name of pentane;3,3,6,6-tetramethylazepan-2-one?
The IUPAC name of pentane;3,3,6,6-tetramethylazepan-2-one (CID 142516507) is pentane;3,3,6,6-tetramethylazepan-2-one.
What is the SMILES notation for pentane;3,3,6,6-tetramethylazepan-2-one?
The canonical SMILES for pentane;3,3,6,6-tetramethylazepan-2-one is CC1(C)CCC(C)(C)C(=O)NC1.CCCCC.
What is the InChIKey of pentane;3,3,6,6-tetramethylazepan-2-one?
The InChIKey is KFQNCPHQLUUQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO.C5H12/c1-9(2)5-6-10(3,4)8(12)11-7-9;1-3-5-4-2/h5-7H2,1-4H3,(H,11,12);3-5H2,1-2H3.
What are the key properties of pentane;3,3,6,6-tetramethylazepan-2-one?
pentane;3,3,6,6-tetramethylazepan-2-one has a molecular weight of 241.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentane;3,3,6,6-tetramethylazepan-2-one is sourced from PubChem (CID 142516507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).