2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one

C22H38O2 — CID 70469533

IUPAC2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
SMILESCCCCCCCCC1(C2CCCCCC2=O)CCCCCC1=O
InChIInChI=1S/C22H38O2/c1-2-3-4-5-6-12-17-22(18-13-8-11-16-21(22)24)19-14-9-7-10-15-20(19)23/h19H,2-18H2,1H3
InChIKeyNQJWEIIJDJKCGK-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.41
Rot. Bonds8

About 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one

2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one (PubChem CID 70469533) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
PubChem CID70469533
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
SMILESCCCCCCCCC1(C2CCCCCC2=O)CCCCCC1=O
InChIInChI=1S/C22H38O2/c1-2-3-4-5-6-12-17-22(18-13-8-11-16-21(22)24)19-14-9-7-10-15-20(19)23/h19H,2-18H2,1H3
InChIKeyNQJWEIIJDJKCGK-UHFFFAOYSA-N
XLogP6.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.41
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

(2S)-2-decyl-2-methylcyclohexan-1-one
CID 102124069
2-hydroxy-2-pentylcycloheptan-1-one
CID 12920406
2-nonylcyclododecan-1-one
CID 14296722
2,3-dimethyl-2-octylcyclohexan-1-one
CID 66609524
1-dodecyl-2-oxocyclohexane-1-carbonitrile
CID 65395030
(2R)-2-(1-ethylsulfanylcyclohexyl)cyclohexan-1-one
CID 139078634
(2R)-2-pentylcyclohexan-1-one
CID 86310435
(2S)-2-butyl-2-methylcyclohexan-1-one
CID 10080777
(2S)-2-[[(1R)-2-oxocyclooctyl]methyl]decanal
CID 10589923
(2R)-2-[[(1R)-2-oxocyclooctyl]methyl]decanal
CID 10780179
3,3-dioctadecyl-azacycloundecane-2,11-dione
CID 54119776
6-decyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 71380450

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one?
The IUPAC name of 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one (CID 70469533) is 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one.
What is the SMILES notation for 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one?
The canonical SMILES for 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one is CCCCCCCCC1(C2CCCCCC2=O)CCCCCC1=O.
What is the InChIKey of 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one?
The InChIKey is NQJWEIIJDJKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-2-3-4-5-6-12-17-22(18-13-8-11-16-21(22)24)19-14-9-7-10-15-20(19)23/h19H,2-18H2,1H3.
What are the key properties of 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one?
2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one has a molecular weight of 334.54 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one is sourced from PubChem (CID 70469533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).