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

C13H20O2 — CID 142667461

IUPAC5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1OCCCC
InChIInChI=1S/C13H20O2/c1-5-6-9-15-12-10(2)11(14)7-8-13(12,3)4/h7-8,12H,2,5-6,9H2,1,3-4H3
InChIKeyMIBIGZGQGWNVIQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds4

About 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one

5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (PubChem CID 142667461) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.

Molecular Properties

Compound Name5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
PubChem CID142667461
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1OCCCC
InChIInChI=1S/C13H20O2/c1-5-6-9-15-12-10(2)11(14)7-8-13(12,3)4/h7-8,12H,2,5-6,9H2,1,3-4H3
InChIKeyMIBIGZGQGWNVIQ-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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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Launch Full Analysis

Related Compounds

3-[(2S,5S)-5-tert-butyl-2-methyl-2H-furan-5-yl]but-3-en-2-one
CID 134854665
1-(3-Chloro-5-ethenyl-6-ethoxy-4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)ethanone
CID 163655679
2-Tert-butyl-6-methyl-2,3-dihydropyran-4-one
CID 21676675
(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one
CID 102294823
(7aS)-3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione
CID 642880
3,7,7-trimethyl-7aH-1-benzofuran-2,4-dione
CID 15162625
4,4-Dimethyl-5-pentoxycyclohex-2-en-1-one
CID 18320084
5-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320092
(2,2-Dimethyl-5-oxocyclohex-3-en-1-yl) acetate
CID 18320102
(2,2-Dimethyl-5-oxocyclohex-3-en-1-yl) butanoate
CID 18320132
(2,2-Dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) formate
CID 18320135
(2,2-Dimethyl-6-methylidene-5-oxocyclohex-3-en-1-yl) acetate
CID 18320176

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The IUPAC name of 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one (CID 142667461) is 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one.
What is the SMILES notation for 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The canonical SMILES for 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1OCCCC.
What is the InChIKey of 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
The InChIKey is MIBIGZGQGWNVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-9-15-12-10(2)11(14)7-8-13(12,3)4/h7-8,12H,2,5-6,9H2,1,3-4H3.
What are the key properties of 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one?
5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-4,4-dimethyl-6-methylidenecyclohex-2-en-1-one is sourced from PubChem (CID 142667461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).