phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate

C16H18O3 — CID 18834306

IUPACphenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1ccccc1)C(=O)C2
InChIInChI=1S/C16H18O3/c1-15(2)11-8-9-16(15,13(17)10-11)14(18)19-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyYYGBYLSUYCCOAQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.99
Rot. Bonds2

About phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate

phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 18834306) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namephenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID18834306
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namephenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)Oc1ccccc1)C(=O)C2
InChIInChI=1S/C16H18O3/c1-15(2)11-8-9-16(15,13(17)10-11)14(18)19-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyYYGBYLSUYCCOAQ-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 18834306) is phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate is CC1(C)C2CCC1(C(=O)Oc1ccccc1)C(=O)C2.
What is the InChIKey of phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is YYGBYLSUYCCOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-15(2)11-8-9-16(15,13(17)10-11)14(18)19-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate?
phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 18834306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).