(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate

C18H22O3 — CID 13134576

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(=O)c1ccccc1)C2
InChIInChI=1S/C18H22O3/c1-17(2)13-9-10-18(17,3)14(11-13)21-16(20)15(19)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyMIWIKSVXLGLTMC-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.63
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate (PubChem CID 13134576) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate
PubChem CID13134576
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(=O)c1ccccc1)C2
InChIInChI=1S/C18H22O3/c1-17(2)13-9-10-18(17,3)14(11-13)21-16(20)15(19)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3
InChIKeyMIWIKSVXLGLTMC-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.63
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

Isobornyl phenylacetate
CID 3656473
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 2-benzoate
CID 108314
2-Methyl 3-[2-(4-methylphenyl)-2-oxoethyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3651390
2-Methyl 3-(2-oxo-2-phenylethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 3632817
2-(2-Oxo-2-phenylethyl) 3-propyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 3367701
[2-Oxo-2-(4-phenylphenyl)ethyl] 2-methylbutanoate
CID 347356
[(1R,2R,4R)-4,7,7-trimethyl-5-oxo-2-bicyclo[2.2.1]heptanyl] benzoate
CID 53990904
Isobornyl benzoate
CID 117336
Phenacyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348881
(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-oxo-2-phenylacetate
CID 7302306
Hydrocinnamic acid, bornyl ester
CID 2832696
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate
CID 164673706

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate (CID 13134576) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate is CC1(C)C2CCC1(C)C(OC(=O)C(=O)c1ccccc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate?
The InChIKey is MIWIKSVXLGLTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(2)13-9-10-18(17,3)14(11-13)21-16(20)15(19)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate has a molecular weight of 286.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxo-2-phenylacetate is sourced from PubChem (CID 13134576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).