3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene

C11H17O3- — CID 90726138

IUPAC3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene
SMILESC[CH-]C1=CCC(OC)C(OC)=C1OC
InChIInChI=1S/C11H17O3/c1-5-8-6-7-9(12-2)11(14-4)10(8)13-3/h5-6,9H,7H2,1-4H3/q-1
InChIKeyVTCIJEKIAVMPPV-UHFFFAOYSA-N
MW197.25 g/mol
LogP2.06
Rot. Bonds4

About 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene

3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene (PubChem CID 90726138) has the molecular formula C11H17O3- and a molecular weight of 197.25 g/mol. Its IUPAC name is 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene
PubChem CID90726138
Molecular FormulaC11H17O3-
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene
SMILESC[CH-]C1=CCC(OC)C(OC)=C1OC
InChIInChI=1S/C11H17O3/c1-5-8-6-7-9(12-2)11(14-4)10(8)13-3/h5-6,9H,7H2,1-4H3/q-1
InChIKeyVTCIJEKIAVMPPV-UHFFFAOYSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Benzene, dihydro-4-allyl-1,2-dimethoxy-
CID 3053286
5,6,6-Trimethoxy-2-prop-2-enylcyclohexa-1,3-diene
CID 163192813
1,2,3,9,10-Pentamethoxybenzo[a]heptalene
CID 15241078
6-[(1E)-1-ethoxybuta-1,3-dienyl]-3,4-dihydro-2H-pyran
CID 11458036
(2S)-2-methyl-6-[(2S)-2-methyl-3,4-dihydro-2H-pyran-6-yl]-3,4-dihydro-2H-pyran
CID 10921415
2-Methoxy-5-(methoxymethyl)-2,5-cyclohexadiene
CID 21546448
(2E,4E)-4-[2-(2-fluoropropoxy)ethoxy]-3-methoxy-6-methylideneocta-2,4-diene
CID 155119673
2-Fluoro-3,5-dimethoxy-1-methylcyclohexa-1,3-diene
CID 163789639
(6S)-2-fluoro-1,6-dimethoxy-3-methylcyclohexa-1,3-diene
CID 169657004
1,3-Cyclohexadiene, 5,6-dimethoxy-, trans--
CID 554413
6-(1-prop-2-enoxyprop-2-enyl)-3,4-dihydro-2H-pyran
CID 11252340
(5R,6R)-5,6-dimethoxycyclohexa-1,3-diene
CID 13634892

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene?
The IUPAC name of 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene (CID 90726138) is 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene.
What is the SMILES notation for 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene?
The canonical SMILES for 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene is C[CH-]C1=CCC(OC)C(OC)=C1OC.
What is the InChIKey of 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene?
The InChIKey is VTCIJEKIAVMPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3/c1-5-8-6-7-9(12-2)11(14-4)10(8)13-3/h5-6,9H,7H2,1-4H3/q-1.
What are the key properties of 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene?
3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene has a molecular weight of 197.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2,6-trimethoxycyclohexa-1,3-diene is sourced from PubChem (CID 90726138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).