3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid

C19H24O2 — CID 54093215

IUPAC3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
SMILESCC1(C)C2CCC1(C)C(C(=Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C19H24O2/c1-18(2)14-9-10-19(18,3)16(12-14)15(17(20)21)11-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10,12H2,1-3H3,(H,20,21)
InChIKeyMVIAPKPWMRVAJJ-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.62
Rot. Bonds3

About 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid

3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid (PubChem CID 54093215) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
PubChem CID54093215
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
SMILESCC1(C)C2CCC1(C)C(C(=Cc1ccccc1)C(=O)O)C2
InChIInChI=1S/C19H24O2/c1-18(2)14-9-10-19(18,3)16(12-14)15(17(20)21)11-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10,12H2,1-3H3,(H,20,21)
InChIKeyMVIAPKPWMRVAJJ-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
The IUPAC name of 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid (CID 54093215) is 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid.
What is the SMILES notation for 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
The canonical SMILES for 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid is CC1(C)C2CCC1(C)C(C(=Cc1ccccc1)C(=O)O)C2.
What is the InChIKey of 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
The InChIKey is MVIAPKPWMRVAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-18(2)14-9-10-19(18,3)16(12-14)15(17(20)21)11-13-7-5-4-6-8-13/h4-8,11,14,16H,9-10,12H2,1-3H3,(H,20,21).
What are the key properties of 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid?
3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid has a molecular weight of 284.40 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid is sourced from PubChem (CID 54093215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).