5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene

C13H22O2 — CID 135060488

IUPAC5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene
SMILESC=CC1CC(C)=CC(COC)(COC)C1
InChIInChI=1S/C13H22O2/c1-5-12-6-11(2)7-13(8-12,9-14-3)10-15-4/h5,7,12H,1,6,8-10H2,2-4H3
InChIKeyKPJXMWQGFXACIW-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.81
Rot. Bonds5

About 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene

5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene (PubChem CID 135060488) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene.

Molecular Properties

Compound Name5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene
PubChem CID135060488
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene
SMILESC=CC1CC(C)=CC(COC)(COC)C1
InChIInChI=1S/C13H22O2/c1-5-12-6-11(2)7-13(8-12,9-14-3)10-15-4/h5,7,12H,1,6,8-10H2,2-4H3
InChIKeyKPJXMWQGFXACIW-UHFFFAOYSA-N
XLogP2.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.81
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

(3S)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene
CID 168881627
(3R,6S)-3-[(2R)-2-fluorobutyl]-3-(methoxymethyl)-1,6-dimethylcyclohexene
CID 169849590
(3S,6R)-3-[(2S)-2-fluorobutyl]-3-(methoxymethyl)-1,6-dimethylcyclohexene
CID 169849591
(3R)-3-[(1R)-1-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene
CID 169851896
(3S)-3-[(2R)-2-fluorobutyl]-3-(methoxymethyl)-1-methylcyclohexene
CID 169853081
5,5-Bis(methoxymethyl)-1,7-dimethyl-2,4,5,6-tetrahydro-1H-indene
CID 71367517
5,5-Bis(methoxymethyl)-1-methyl-3-methylidene-2-prop-1-en-2-ylcyclohexene
CID 102149760
6-(Methoxymethyl)-1,4,5,6-tetramethylcyclohexene
CID 134866239
3-Ethenyl-5,5-bis(methoxymethyl)-1-methylcyclohexene
CID 135008981
(3S,4S)-2-ethenyl-4-methoxy-3-(methoxymethyl)-1,3-dimethylcyclohexene
CID 11789061
4,4-Bis(methoxymethyl)-6-methylidene-1-prop-1-en-2-ylcyclohexene
CID 12104346
(1S)-5,5-bis(methoxymethyl)-1,7-dimethyl-1,2,4,6-tetrahydroindene
CID 12104347

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene?
The IUPAC name of 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene (CID 135060488) is 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene.
What is the SMILES notation for 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene?
The canonical SMILES for 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene is C=CC1CC(C)=CC(COC)(COC)C1.
What is the InChIKey of 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene?
The InChIKey is KPJXMWQGFXACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-12-6-11(2)7-13(8-12,9-14-3)10-15-4/h5,7,12H,1,6,8-10H2,2-4H3.
What are the key properties of 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene?
5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene has a molecular weight of 210.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-3,3-bis(methoxymethyl)-1-methylcyclohexene is sourced from PubChem (CID 135060488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).