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

C18H24O2 — CID 3656473

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyOVTUPLGIFCUERT-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.99
Rot. Bonds3

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate (PubChem CID 3656473) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate
PubChem CID3656473
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyOVTUPLGIFCUERT-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.99
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) 2-phenylacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate (CID 3656473) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate is CC1(C)C2CCC1(C)C(OC(=O)Cc1ccccc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate?
The InChIKey is OVTUPLGIFCUERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-17(2)14-9-10-18(17,3)15(12-14)20-16(19)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-phenylacetate has a molecular weight of 272.39 g/mol, XLogP of 3.99, 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-bicyclo[2.2.1]heptanyl) 2-phenylacetate is sourced from PubChem (CID 3656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).