propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

C18H30O — CID 67218541

IUPACpropan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
SMILESCC(C)=O.CC1=CCC23CC1C(C)(C)C2CCC3C
InChIInChI=1S/C15H24.C3H6O/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2;1-3(2)4/h7,11-13H,5-6,8-9H2,1-4H3;1-2H3
InChIKeyMJXZCBGNPJYXOX-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.01
Rot. Bonds

About propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene (PubChem CID 67218541) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene.

Molecular Properties

Compound Namepropan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
PubChem CID67218541
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Namepropan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
SMILESCC(C)=O.CC1=CCC23CC1C(C)(C)C2CCC3C
InChIInChI=1S/C15H24.C3H6O/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2;1-3(2)4/h7,11-13H,5-6,8-9H2,1-4H3;1-2H3
InChIKeyMJXZCBGNPJYXOX-UHFFFAOYSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene?
The IUPAC name of propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene (CID 67218541) is propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene.
What is the SMILES notation for propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene?
The canonical SMILES for propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene is CC(C)=O.CC1=CCC23CC1C(C)(C)C2CCC3C.
What is the InChIKey of propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene?
The InChIKey is MJXZCBGNPJYXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C3H6O/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2;1-3(2)4/h7,11-13H,5-6,8-9H2,1-4H3;1-2H3.
What are the key properties of propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene?
propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene has a molecular weight of 262.44 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-one;2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene is sourced from PubChem (CID 67218541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).