2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid

C18H22O4 — CID 3664892

IUPAC2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2
InChIInChI=1S/C18H22O4/c1-17(2)11-8-9-18(17,3)14(10-11)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
InChIKeyBECVJDQNRKFGFN-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.76
Rot. Bonds3

About 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid

2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid (PubChem CID 3664892) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
PubChem CID3664892
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
SMILESCC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2
InChIInChI=1S/C18H22O4/c1-17(2)11-8-9-18(17,3)14(10-11)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20)
InChIKeyBECVJDQNRKFGFN-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
The IUPAC name of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid (CID 3664892) is 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
The canonical SMILES for 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid is CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2.
What is the InChIKey of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
The InChIKey is BECVJDQNRKFGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-17(2)11-8-9-18(17,3)14(10-11)22-16(21)13-7-5-4-6-12(13)15(19)20/h4-7,11,14H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 3664892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).