3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

C13H20O2 — CID 142667428

IUPAC3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(OCCCC)=CC1=O
InChIInChI=1S/C13H20O2/c1-5-6-7-15-12-8-11(14)10(2)9-13(12,3)4/h8H,2,5-7,9H2,1,3-4H3
InChIKeyHUIZDZAJRIYITE-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 142667428) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID142667428
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C(OCCCC)=CC1=O
InChIInChI=1S/C13H20O2/c1-5-6-7-15-12-8-11(14)10(2)9-13(12,3)4/h8H,2,5-7,9H2,1,3-4H3
InChIKeyHUIZDZAJRIYITE-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxycyclohex-2-ene-1-one
CID 79216
2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
3-Isobutoxycyclohex-2-en-1-one
CID 89991
Ethanone, 1-(2,2,6,6-tetramethyl-4-(3-methylbutoxy)-3-cyclohexen-1-yl)-
CID 86029
2-Cyclohexen-1-one, 3-methoxy-5,5-dimethyl-
CID 138318
6-(2-Butynyl)-3-ethoxy-2-cyclohexen-1-one
CID 361356
3-Butoxycyclohex-2-en-1-one
CID 85454
(6E)-3-ethoxy-6-(trimethylsilyloxymethylidene)cyclohex-2-en-1-one
CID 5384242
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
2-Cyclohexen-1-one, 3-ethoxy-5-methyl-
CID 10855691
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
Ethanone, 1-(4-butoxy-2,2,6,6-tetramethyl-3-cyclohexen-1-yl)-
CID 86028

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 142667428) is 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1CC(C)(C)C(OCCCC)=CC1=O.
What is the InChIKey of 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is HUIZDZAJRIYITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-7-15-12-8-11(14)10(2)9-13(12,3)4/h8H,2,5-7,9H2,1,3-4H3.
What are the key properties of 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 142667428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).