(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate

C17H20O3 — CID 117071026

IUPAC(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
SMILESCC1(C)C2CCC(OC(=O)C(=O)c3ccccc3)C1C2
InChIInChI=1S/C17H20O3/c1-17(2)12-8-9-14(13(17)10-12)20-16(19)15(18)11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3
InChIKeyPDPSLTJXVYCWHQ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.24
Rot. Bonds3

About (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate

(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate (PubChem CID 117071026) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
PubChem CID117071026
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate
SMILESCC1(C)C2CCC(OC(=O)C(=O)c3ccccc3)C1C2
InChIInChI=1S/C17H20O3/c1-17(2)12-8-9-14(13(17)10-12)20-16(19)15(18)11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3
InChIKeyPDPSLTJXVYCWHQ-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl] 3,4-dinitrobenzoate
CID 71526809
3-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 58451645
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (1R,2S,3S,4R,5S,7R)-4-benzoyladamantane-2-carboxylate
CID 11133582
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
2-(2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl)ethyl benzoate
CID 70301627
[(1R,2S)-2-(naphthalen-1-ylmethyl)cyclohexyl] 2-oxo-2-phenylacetate
CID 100989331
2-[(1R,2S,3S,5S)-2-amino-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]ethyl benzoate
CID 70301625
[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] (2S)-2-benzamidopropanoate
CID 10042224
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
CID 15833965
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
[(3S)-oxolan-3-yl] 2-oxo-2-phenylacetate
CID 10857000

Frequently Asked Questions

What is the IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate?
The IUPAC name of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate (CID 117071026) is (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate.
What is the SMILES notation for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate?
The canonical SMILES for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate is CC1(C)C2CCC(OC(=O)C(=O)c3ccccc3)C1C2.
What is the InChIKey of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate?
The InChIKey is PDPSLTJXVYCWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-17(2)12-8-9-14(13(17)10-12)20-16(19)15(18)11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3.
What are the key properties of (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate?
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate has a molecular weight of 272.34 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethyl-2-bicyclo[3.1.1]heptanyl) 2-oxo-2-phenylacetate is sourced from PubChem (CID 117071026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).