3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one

C23H36O3 — CID 11111187

IUPAC3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one
SMILESCC1=C(/C=C/C2(C)CCCC(=O)C2)C(C)(C)C2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C23H36O3/c1-17-9-13-23(25-15-20(2,3)16-26-23)21(4,5)19(17)10-12-22(6)11-7-8-18(24)14-22/h10,12H,7-9,11,13-16H2,1-6H3/b12-10+
InChIKeyQJULDNFTDSPIHJ-ZRDIBKRKSA-N
MW360.54 g/mol
LogP5.60
Rot. Bonds2

About 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one

3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one (PubChem CID 11111187) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one.

Molecular Properties

Compound Name3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one
PubChem CID11111187
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one
SMILESCC1=C(/C=C/C2(C)CCCC(=O)C2)C(C)(C)C2(CC1)OCC(C)(C)CO2
InChIInChI=1S/C23H36O3/c1-17-9-13-23(25-15-20(2,3)16-26-23)21(4,5)19(17)10-12-22(6)11-7-8-18(24)14-22/h10,12H,7-9,11,13-16H2,1-6H3/b12-10+
InChIKeyQJULDNFTDSPIHJ-ZRDIBKRKSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one with MolForge

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Related Compounds

1-methyl-3-oxocyclohexane-1-carbaldehyde
CID 13394827
[3,5-dimethoxy-2-[(E)-2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)ethenyl]phenyl]methyl acetate
CID 11144191
4,8,8-trimethyl-4-prop-2-enyl-6,10-dioxaspiro[4.5]decan-3-one
CID 11053710
3,3-dimethylcycloheptan-1-one
CID 12702041
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
(1S)-3-ethenyl-1-[(S)-hydroxy-(3,3,11,11-tetramethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 101025323
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
(1R)-1-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11007903
4,4-dimethylcyclononan-1-one
CID 123139927
4,4-dimethylspiro[5.5]undecane-2,10-dione
CID 10798425
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
2,2-dimethylcyclopentane-1,3-dione;9,9-dimethyl-1,4-dioxaspiro[4.4]nonan-8-one
CID 158688642

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one?
The IUPAC name of 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one (CID 11111187) is 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one.
What is the SMILES notation for 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one?
The canonical SMILES for 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one is CC1=C(/C=C/C2(C)CCCC(=O)C2)C(C)(C)C2(CC1)OCC(C)(C)CO2.
What is the InChIKey of 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one?
The InChIKey is QJULDNFTDSPIHJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H36O3/c1-17-9-13-23(25-15-20(2,3)16-26-23)21(4,5)19(17)10-12-22(6)11-7-8-18(24)14-22/h10,12H,7-9,11,13-16H2,1-6H3/b12-10+.
What are the key properties of 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one?
3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(E)-2-(3,3,9,11,11-pentamethyl-1,5-dioxaspiro[5.5]undec-9-en-10-yl)ethenyl]cyclohexan-1-one is sourced from PubChem (CID 11111187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).