5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one

C17H28O2 — CID 24776848

IUPAC5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESC=C(C)CCC1C(=O)C=C(OCC(C)C)CC1(C)C
InChIInChI=1S/C17H28O2/c1-12(2)7-8-15-16(18)9-14(10-17(15,5)6)19-11-13(3)4/h9,13,15H,1,7-8,10-11H2,2-6H3
InChIKeyWQXKIYOXXXGZAJ-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.51
Rot. Bonds6

About 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one

5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one (PubChem CID 24776848) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
PubChem CID24776848
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
SMILESC=C(C)CCC1C(=O)C=C(OCC(C)C)CC1(C)C
InChIInChI=1S/C17H28O2/c1-12(2)7-8-15-16(18)9-14(10-17(15,5)6)19-11-13(3)4/h9,13,15H,1,7-8,10-11H2,2-6H3
InChIKeyWQXKIYOXXXGZAJ-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
Ethanone, 1-(2,2,6,6-tetramethyl-4-(3-methylbutoxy)-3-cyclohexen-1-yl)-
CID 86029
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
2,7,7-Trimethyl-7,8-dihydro-6H-chromene-4,5-dione
CID 788398
Sollasin E
CID 9970696
Phomophyllin A
CID 139589997
(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
4,7,7,8b-Tetramethyl-1,2,8,8a-tetrahydrocyclopenta[e][1]benzofuran-5-one
CID 162815681
(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 163081537
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one (CID 24776848) is 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one is C=C(C)CCC1C(=O)C=C(OCC(C)C)CC1(C)C.
What is the InChIKey of 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
The InChIKey is WQXKIYOXXXGZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)7-8-15-16(18)9-14(10-17(15,5)6)19-11-13(3)4/h9,13,15H,1,7-8,10-11H2,2-6H3.
What are the key properties of 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one?
5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one has a molecular weight of 264.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one is sourced from PubChem (CID 24776848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).