(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

C18H22O2 — CID 4861806

IUPAC(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)Oc3ccc(C)cc3)CCC(C2)C1(C)C
InChIInChI=1S/C18H22O2/c1-12-5-7-15(8-6-12)20-16(19)18-10-9-14(11-18)17(3,4)13(18)2/h5-8,14H,2,9-11H2,1,3-4H3
InChIKeyJTSRKKRFFUFEEX-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.28
Rot. Bonds2

About (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 4861806) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
PubChem CID4861806
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C2(C(=O)Oc3ccc(C)cc3)CCC(C2)C1(C)C
InChIInChI=1S/C18H22O2/c1-12-5-7-15(8-6-12)20-16(19)18-10-9-14(11-18)17(3,4)13(18)2/h5-8,14H,2,9-11H2,1,3-4H3
InChIKeyJTSRKKRFFUFEEX-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (CID 4861806) is (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is C=C1C2(C(=O)Oc3ccc(C)cc3)CCC(C2)C1(C)C.
What is the InChIKey of (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is JTSRKKRFFUFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-12-5-7-15(8-6-12)20-16(19)18-10-9-14(11-18)17(3,4)13(18)2/h5-8,14H,2,9-11H2,1,3-4H3.
What are the key properties of (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 4861806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).