tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate

C21H30O3 — CID 163438106

IUPACtert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC(CC=O)(c2ccccc2)CC1
InChIInChI=1S/C21H30O3/c1-20(2,3)24-19(23)17-9-7-8-13-21(14-12-17,15-16-22)18-10-5-4-6-11-18/h4-6,10-11,16-17H,7-9,12-15H2,1-3H3
InChIKeyAWFRLJXRNFWZDT-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate

tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate (PubChem CID 163438106) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate
PubChem CID163438106
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCC(CC=O)(c2ccccc2)CC1
InChIInChI=1S/C21H30O3/c1-20(2,3)24-19(23)17-9-7-8-13-21(14-12-17,15-16-22)18-10-5-4-6-11-18/h4-6,10-11,16-17H,7-9,12-15H2,1-3H3
InChIKeyAWFRLJXRNFWZDT-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
tert-butyl cyclododecanecarboxylate
CID 154013086
N-[(1-phenylcyclopentyl)methyl]cyclohexanecarboxamide
CID 18128273
tert-butyl cyclopropanecarboxylate
CID 157212632
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878
tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
ethane;(3-methylidenecyclohexyl)-(4-phenyl-4-propylcyclohexyl)methanone
CID 143850311
4-O-tert-butyl 1-O-methyl 1-hydroxycyclohexane-1,4-dicarboxylate
CID 146665710
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxospiro[4.5]decane-8-carboxylate
CID 170924650
benzyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 138108036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate (CID 163438106) is tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate is CC(C)(C)OC(=O)C1CCCCC(CC=O)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate?
The InChIKey is AWFRLJXRNFWZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-20(2,3)24-19(23)17-9-7-8-13-21(14-12-17,15-16-22)18-10-5-4-6-11-18/h4-6,10-11,16-17H,7-9,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate?
tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate is sourced from PubChem (CID 163438106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).