3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid

C19H26O3 — CID 118599700

IUPAC3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
SMILESCC1(C)C2CCC1(C)C(C(COc1ccccc1)C(=O)O)C2
InChIInChI=1S/C19H26O3/c1-18(2)13-9-10-19(18,3)16(11-13)15(17(20)21)12-22-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,21)
InChIKeyAZEKOSSDQWWJDW-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.23
Rot. Bonds5

About 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid

3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid (PubChem CID 118599700) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid.

Molecular Properties

Compound Name3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
PubChem CID118599700
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid
SMILESCC1(C)C2CCC1(C)C(C(COc1ccccc1)C(=O)O)C2
InChIInChI=1S/C19H26O3/c1-18(2)13-9-10-19(18,3)16(11-13)15(17(20)21)12-22-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,21)
InChIKeyAZEKOSSDQWWJDW-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid?
The IUPAC name of 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid (CID 118599700) is 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid.
What is the SMILES notation for 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid?
The canonical SMILES for 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid is CC1(C)C2CCC1(C)C(C(COc1ccccc1)C(=O)O)C2.
What is the InChIKey of 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid?
The InChIKey is AZEKOSSDQWWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-18(2)13-9-10-19(18,3)16(11-13)15(17(20)21)12-22-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,21).
What are the key properties of 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid?
3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid has a molecular weight of 302.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoic acid is sourced from PubChem (CID 118599700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).