6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

C14H22O2 — CID 141494111

IUPAC6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCC1(C)C(=O)C=CCC1CC1CCOCC1
InChIInChI=1S/C14H22O2/c1-14(2)12(4-3-5-13(14)15)10-11-6-8-16-9-7-11/h3,5,11-12H,4,6-10H2,1-2H3
InChIKeyRTBMXDXKHDPYEL-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.97
Rot. Bonds2

About 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one

6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (PubChem CID 141494111) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
PubChem CID141494111
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one
SMILESCC1(C)C(=O)C=CCC1CC1CCOCC1
InChIInChI=1S/C14H22O2/c1-14(2)12(4-3-5-13(14)15)10-11-6-8-16-9-7-11/h3,5,11-12H,4,6-10H2,1-2H3
InChIKeyRTBMXDXKHDPYEL-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-1-(hydroxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 72793118
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
Talaflavuterpenoid A
CID 139588469
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707
3-[(1S)-4-oxo-1-prop-2-enylcyclohex-2-en-1-yl]propyl 2,2-dimethylpropanoate
CID 10660251
4-((3,3-Dimethyloxiran-2-yl)methyl)-4-methylcyclohex-2-en-1-one
CID 10726479
(1S,8S,13S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134840147
methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate
CID 134900445
(1S,8S)-1,5,5-trimethyl-6-oxatricyclo[6.3.2.04,13]tridec-10-en-9-one
CID 134964172
4-(2-(3,3-Dimethyloxiran-2-yl)ethyl)-4-methylcyclohex-2-en-1-one
CID 162786795

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one (CID 141494111) is 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is CC1(C)C(=O)C=CCC1CC1CCOCC1.
What is the InChIKey of 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
The InChIKey is RTBMXDXKHDPYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-14(2)12(4-3-5-13(14)15)10-11-6-8-16-9-7-11/h3,5,11-12H,4,6-10H2,1-2H3.
What are the key properties of 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one?
6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-5-(oxan-4-ylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 141494111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).