3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene

C12H20O3 — CID 10656178

IUPAC3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene
SMILESCOC(/C=C/COC1C=CCCC1)OC
InChIInChI=1S/C12H20O3/c1-13-12(14-2)9-6-10-15-11-7-4-3-5-8-11/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3/b9-6+
InChIKeyRRZYVGBEKHYFBT-RMKNXTFCSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds6

About 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene

3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene (PubChem CID 10656178) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene.

Molecular Properties

Compound Name3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene
PubChem CID10656178
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene
SMILESCOC(/C=C/COC1C=CCCC1)OC
InChIInChI=1S/C12H20O3/c1-13-12(14-2)9-6-10-15-11-7-4-3-5-8-11/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3/b9-6+
InChIKeyRRZYVGBEKHYFBT-RMKNXTFCSA-N
XLogP2.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxypropoxy)cyclohexene
CID 141179589
3-but-2-ynoxycyclohexene
CID 15890715
2-[(2Z)-cyclooct-2-en-1-yl]oxyethanol
CID 130297683
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
1-cyclohex-2-en-1-yloxyethanol
CID 143838832
cyclohex-2-en-1-yl hypoiodite
CID 154559496
3-(2-cyclohex-2-en-1-yloxypropan-2-yloxy)cyclohexene
CID 141430712
3-ethenoxycyclohexene
CID 12734632
2-[(2Z)-cyclooct-2-en-1-yl]oxy-N-methylacetamide
CID 167046429
3-[bis(dimethoxyphosphoryl)methoxy]cyclohexene
CID 15108738
1-(cyclohex-2-en-1-yloxymethyl)cyclohexan-1-amine
CID 114620327
cyclohex-2-en-1-yl propanoate
CID 10986464

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene?
The IUPAC name of 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene (CID 10656178) is 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene.
What is the SMILES notation for 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene?
The canonical SMILES for 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene is COC(/C=C/COC1C=CCCC1)OC.
What is the InChIKey of 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene?
The InChIKey is RRZYVGBEKHYFBT-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20O3/c1-13-12(14-2)9-6-10-15-11-7-4-3-5-8-11/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3/b9-6+.
What are the key properties of 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene?
3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene has a molecular weight of 212.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4,4-dimethoxybut-2-enoxy]cyclohexene is sourced from PubChem (CID 10656178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).