1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one

C21H38O2 — CID 139254519

IUPAC1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one
SMILESCCCCCC(=O)C[C@H]1C[C@@H](CC(=O)CCC(C)(C)C)C1(C)C
InChIInChI=1S/C21H38O2/c1-7-8-9-10-18(22)14-16-13-17(21(16,5)6)15-19(23)11-12-20(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17+/m1/s1
InChIKeyFNJHXUODWOKIEI-SJORKVTESA-N
MW322.53 g/mol
LogP5.97
Rot. Bonds10

About 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one

1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one (PubChem CID 139254519) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one
PubChem CID139254519
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one
SMILESCCCCCC(=O)C[C@H]1C[C@@H](CC(=O)CCC(C)(C)C)C1(C)C
InChIInChI=1S/C21H38O2/c1-7-8-9-10-18(22)14-16-13-17(21(16,5)6)15-19(23)11-12-20(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17+/m1/s1
InChIKeyFNJHXUODWOKIEI-SJORKVTESA-N
XLogP5.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyldodecan-5-one
CID 114970047
2,2-dimethyltridecane-5,7-dione
CID 139254512
2,2-dimethyldodecane-5,8-dione
CID 13333855
5,5-dimethyl-1-(3-methylcyclopentyl)hexan-2-one
CID 167537268
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
CID 164989398
8,8-dimethylnonan-4-one
CID 61481441
N-(5,5-dimethyl-2-oxohexyl)octanamide
CID 166884720
1-cyclopentylundecan-2-one
CID 114966416
1-cyclopentylheptadecan-2-one
CID 142770613
1-piperidin-4-ylundecan-2-one
CID 116559812
nonadecan-7-one
CID 12913434
pentacosane-7,19-dione
CID 139254510

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one?
The IUPAC name of 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one (CID 139254519) is 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one is CCCCCC(=O)C[C@H]1C[C@@H](CC(=O)CCC(C)(C)C)C1(C)C.
What is the InChIKey of 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one?
The InChIKey is FNJHXUODWOKIEI-SJORKVTESA-N. The full InChI is InChI=1S/C21H38O2/c1-7-8-9-10-18(22)14-16-13-17(21(16,5)6)15-19(23)11-12-20(2,3)4/h16-17H,7-15H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one?
1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one has a molecular weight of 322.53 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-2,2-dimethyl-3-(2-oxoheptyl)cyclobutyl]-5,5-dimethylhexan-2-one is sourced from PubChem (CID 139254519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).