(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate

C19H26O2 — CID 150437541

IUPAC(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H26O2/c1-5-16(20)21-19(14-9-7-6-8-10-14)13-15-11-12-18(19,4)17(15,2)3/h6-10,15H,5,11-13H2,1-4H3
InChIKeyHLBQDYBZBXSQKL-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.68
Rot. Bonds3

About (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate

(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate (PubChem CID 150437541) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
PubChem CID150437541
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H26O2/c1-5-16(20)21-19(14-9-7-6-8-10-14)13-15-11-12-18(19,4)17(15,2)3/h6-10,15H,5,11-13H2,1-4H3
InChIKeyHLBQDYBZBXSQKL-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate?
The IUPAC name of (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate (CID 150437541) is (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate?
The canonical SMILES for (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate is CCC(=O)OC1(c2ccccc2)CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate?
The InChIKey is HLBQDYBZBXSQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-5-16(20)21-19(14-9-7-6-8-10-14)13-15-11-12-18(19,4)17(15,2)3/h6-10,15H,5,11-13H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate?
(1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate has a molecular weight of 286.42 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-phenyl-2-bicyclo[2.2.1]heptanyl) propanoate is sourced from PubChem (CID 150437541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).