(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate

C17H20O2 — CID 146220238

IUPAC(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate
SMILESCC(=O)OC1=CC23CC(=C1)C=C2C(C)(C)C(C)=C3C
InChIInChI=1S/C17H20O2/c1-10-11(2)17-8-13(7-15(17)16(10,4)5)6-14(9-17)19-12(3)18/h6-7,9H,8H2,1-5H3
InChIKeyPHPJUBOYBOOBAM-UHFFFAOYSA-N
MW256.34 g/mol
LogP4.07
Rot. Bonds1

About (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate

(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate (PubChem CID 146220238) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate.

Molecular Properties

Compound Name(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate
PubChem CID146220238
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate
SMILESCC(=O)OC1=CC23CC(=C1)C=C2C(C)(C)C(C)=C3C
InChIInChI=1S/C17H20O2/c1-10-11(2)17-8-13(7-15(17)16(10,4)5)6-14(9-17)19-12(3)18/h6-7,9H,8H2,1-5H3
InChIKeyPHPJUBOYBOOBAM-UHFFFAOYSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate?
The IUPAC name of (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate (CID 146220238) is (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate.
What is the SMILES notation for (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate?
The canonical SMILES for (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate is CC(=O)OC1=CC23CC(=C1)C=C2C(C)(C)C(C)=C3C.
What is the InChIKey of (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate?
The InChIKey is PHPJUBOYBOOBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-10-11(2)17-8-13(7-15(17)16(10,4)5)6-14(9-17)19-12(3)18/h6-7,9H,8H2,1-5H3.
What are the key properties of (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate?
(2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate has a molecular weight of 256.34 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,4-tetramethyl-9-tricyclo[5.3.1.01,5]undeca-2,5,7,9-tetraenyl) acetate is sourced from PubChem (CID 146220238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).