(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate

C19H26O2 — CID 2832696

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCc1ccccc1)C2
InChIInChI=1S/C19H26O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKeyFJRVVWLNKWCPLW-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.38
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate (PubChem CID 2832696) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
PubChem CID2832696
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)CCc1ccccc1)C2
InChIInChI=1S/C19H26O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3
InChIKeyFJRVVWLNKWCPLW-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.38
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-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate (CID 2832696) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate is CC1(C)C2CCC1(C)C(OC(=O)CCc1ccccc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate?
The InChIKey is FJRVVWLNKWCPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate has a molecular weight of 286.41 g/mol, XLogP of 4.38, 4 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-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate is sourced from PubChem (CID 2832696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).