3,6-Diethoxycyclohexene

C10H18O2 — CID 13244917

IUPAC3,6-diethoxycyclohexene
SMILESCCOC1CCC(C=C1)OCC
InChIInChI=1S/C10H18O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyWEBGHMJGXDZMHT-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.70
Rot. Bonds4

About 3,6-Diethoxycyclohexene

3,6-Diethoxycyclohexene (PubChem CID 13244917) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3,6-diethoxycyclohexene.

Molecular Properties

Compound Name3,6-Diethoxycyclohexene
PubChem CID13244917
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3,6-diethoxycyclohexene
SMILESCCOC1CCC(C=C1)OCC
InChIInChI=1S/C10H18O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKeyWEBGHMJGXDZMHT-UHFFFAOYSA-N
XLogP1.70
TPSA18.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity127

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.70
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

2H-Pyran, 6-butyl-3,6-dihydro-2,4-dimethyl-
CID 91147
3-Methoxycyclohex-1-ene
CID 137685
(3R,4S)-3-propoxy-4-(2-propoxyethyl)cyclopentene
CID 24744770
(3R,4S)-3-ethoxy-4-(2-ethoxyethyl)cyclopentene
CID 24745088
(3R,4S)-3-butoxy-4-(2-butoxyethyl)cyclopentene
CID 24745089
3-Ethoxycyclohexene
CID 285902
Tert-butyl cyclohex-2-en-1-yl ether
CID 287916
3-Acetoxycyclohexene
CID 11116148
[(1R,4S)-4-acetyloxycyclohex-2-en-1-yl] acetate
CID 11138068
1-Isopropoxy-2,7-octadiene
CID 11286698
3,3'-Oxydi(cyclohex-1-ene)
CID 12322414
2-Butyl-4-methyl-5,6-dihydro-2H-pyran
CID 12503534

Frequently Asked Questions

What is the IUPAC name of 3,6-Diethoxycyclohexene?
The IUPAC name of 3,6-Diethoxycyclohexene (CID 13244917) is 3,6-diethoxycyclohexene.
What is the SMILES notation for 3,6-Diethoxycyclohexene?
The canonical SMILES for 3,6-Diethoxycyclohexene is CCOC1CCC(C=C1)OCC.
What is the InChIKey of 3,6-Diethoxycyclohexene?
The InChIKey is WEBGHMJGXDZMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-11-9-5-7-10(8-6-9)12-4-2/h5,7,9-10H,3-4,6,8H2,1-2H3.
What are the key properties of 3,6-Diethoxycyclohexene?
3,6-Diethoxycyclohexene has a molecular weight of 170.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-Diethoxycyclohexene is sourced from PubChem (CID 13244917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).