methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate

C18H24O2 — CID 22730795

IUPACmethyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate
SMILESCOC(=O)c1ccc(C2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(11-14)12-5-7-13(8-6-12)16(19)20-4/h5-8,14-15H,9-11H2,1-4H3
InChIKeyLBDKCWZPFFJHGS-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.40
Rot. Bonds2

About methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate

methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate (PubChem CID 22730795) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate
PubChem CID22730795
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Namemethyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate
SMILESCOC(=O)c1ccc(C2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(11-14)12-5-7-13(8-6-12)16(19)20-4/h5-8,14-15H,9-11H2,1-4H3
InChIKeyLBDKCWZPFFJHGS-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
The IUPAC name of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate (CID 22730795) is methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate.
What is the SMILES notation for methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
The canonical SMILES for methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate is COC(=O)c1ccc(C2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
The InChIKey is LBDKCWZPFFJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(11-14)12-5-7-13(8-6-12)16(19)20-4/h5-8,14-15H,9-11H2,1-4H3.
What are the key properties of methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate?
methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate has a molecular weight of 272.39 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoate is sourced from PubChem (CID 22730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).