1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene

C11H16O2 — CID 11805352

IUPAC1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene
SMILESCCC1=CC=CC=CC1(OC)OC
InChIInChI=1S/C11H16O2/c1-4-10-8-6-5-7-9-11(10,12-2)13-3/h5-9H,4H2,1-3H3
InChIKeyCZEOKBKARNZTRV-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds3

About 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene

1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene (PubChem CID 11805352) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene
PubChem CID11805352
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene
SMILESCCC1=CC=CC=CC1(OC)OC
InChIInChI=1S/C11H16O2/c1-4-10-8-6-5-7-9-11(10,12-2)13-3/h5-9H,4H2,1-3H3
InChIKeyCZEOKBKARNZTRV-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,7-Dimethoxycyclohepta-1,3,5-triene
CID 12814976
2-(1,1-Dimethoxyethyl)cyclohexa-1,3-diene
CID 70338625
7,7-Dimethoxy-1-methylcyclohepta-1,3,5-triene
CID 85612912
7,7-Dimethoxy-1-methyl-3-propan-2-ylcyclohepta-1,3,5-triene
CID 85657422
3-Butyl-7,7-dimethoxy-1-methylcyclohepta-1,3,5-triene
CID 85657425
7,7-Dimethoxy-1-(methoxymethyl)cyclohepta-1,3,5-triene
CID 85657428
2-(Trimethoxymethyl)cyclohexa-1,3-diene
CID 135035303
(6E,8E)-10,10-dimethoxy-2,6-dimethylundeca-2,6,8-triene
CID 21565209
2-Tert-butyl-5,5-dimethoxycyclopenta-1,3-diene
CID 23270724
2,2-Dimethoxyoct-3-ene
CID 54110432
10,10-Dimethoxy-2,6-dimethylundeca-2,6,8-triene
CID 54174083
2-Methyl-2-(4-methylpent-3-enyl)-4,7-dihydro-1,3-dioxepine
CID 66623468

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene?
The IUPAC name of 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene (CID 11805352) is 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene is CCC1=CC=CC=CC1(OC)OC.
What is the InChIKey of 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene?
The InChIKey is CZEOKBKARNZTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-10-8-6-5-7-9-11(10,12-2)13-3/h5-9H,4H2,1-3H3.
What are the key properties of 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene?
1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene has a molecular weight of 180.25 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7,7-dimethoxycyclohepta-1,3,5-triene is sourced from PubChem (CID 11805352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).