(2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate

C17H28O2 — CID 53422946

IUPAC(2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate
SMILESCC(=O)OC1CC=C(C)CCC2C(CC2(C)C)C1C
InChIInChI=1S/C17H28O2/c1-11-6-8-15-14(10-17(15,4)5)12(2)16(9-7-11)19-13(3)18/h7,12,14-16H,6,8-10H2,1-5H3
InChIKeyKHMKMDPIRWLYKU-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds1

About (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate

(2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate (PubChem CID 53422946) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate.

Molecular Properties

Compound Name(2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate
PubChem CID53422946
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate
SMILESCC(=O)OC1CC=C(C)CCC2C(CC2(C)C)C1C
InChIInChI=1S/C17H28O2/c1-11-6-8-15-14(10-17(15,4)5)12(2)16(9-7-11)19-13(3)18/h7,12,14-16H,6,8-10H2,1-5H3
InChIKeyKHMKMDPIRWLYKU-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
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 (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate?
The IUPAC name of (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate (CID 53422946) is (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate.
What is the SMILES notation for (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate?
The canonical SMILES for (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate is CC(=O)OC1CC=C(C)CCC2C(CC2(C)C)C1C.
What is the InChIKey of (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate?
The InChIKey is KHMKMDPIRWLYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-11-6-8-15-14(10-17(15,4)5)12(2)16(9-7-11)19-13(3)18/h7,12,14-16H,6,8-10H2,1-5H3.
What are the key properties of (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate?
(2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6,10,10-tetramethyl-3-bicyclo[7.2.0]undec-5-enyl) acetate is sourced from PubChem (CID 53422946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).