2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one

C13H20O2 — CID 54447658

IUPAC2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1C(=O)C(OCC)=CCC1(C)C
InChIInChI=1S/C13H20O2/c1-5-7-10-12(14)11(15-6-2)8-9-13(10,3)4/h5,8,10H,1,6-7,9H2,2-4H3
InChIKeyWSRFKKPQUFFTKI-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds4

About 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one

2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one (PubChem CID 54447658) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one
PubChem CID54447658
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1C(=O)C(OCC)=CCC1(C)C
InChIInChI=1S/C13H20O2/c1-5-7-10-12(14)11(15-6-2)8-9-13(10,3)4/h5,8,10H,1,6-7,9H2,2-4H3
InChIKeyWSRFKKPQUFFTKI-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
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
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
5-(2-Acetoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 19017389
2-Methoxy-4A-methyl-4A,5,8,8A-tetrahydro-(1,4)naphthoquinone
CID 350892
5-(2-Methoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580131
5-(2-Methoxyethyl)-4,4-dimethylcyclohex-2-enone
CID 21580139
3-Butoxy-5,5-dimethylcyclohex-2-en-1-one
CID 14744248
5,5-Dimethyl-3-propoxycyclohex-2-en-1-one
CID 57184791
Methoxy-5-methylcyclohex-2-enone
CID 129652246
2,3-dimethoxy-4,5-dimethyl-6-[(E)-2,5,6,6-tetramethylhept-4-en-2-yl]cyclohexa-2,5-dien-1-one
CID 163667638
1,4,4A,5,8,8A-Hexahydro-3-methoxy-8A-methyl-1-naphthalenone
CID 288192
2-Methoxy-4,4-dimethylcyclohex-2-en-1-one
CID 586875

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one (CID 54447658) is 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one is C=CCC1C(=O)C(OCC)=CCC1(C)C.
What is the InChIKey of 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is WSRFKKPQUFFTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-7-10-12(14)11(15-6-2)8-9-13(10,3)4/h5,8,10H,1,6-7,9H2,2-4H3.
What are the key properties of 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one?
2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5,5-dimethyl-6-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 54447658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).