3,4,5-trimethoxycyclohex-2-en-1-one

C9H14O4 — CID 134868498

IUPAC3,4,5-trimethoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(OC)C1OC
InChIInChI=1S/C9H14O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4,8-9H,5H2,1-3H3
InChIKeyYCJKSQNTBJTKNZ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.52
Rot. Bonds3

About 3,4,5-trimethoxycyclohex-2-en-1-one

3,4,5-trimethoxycyclohex-2-en-1-one (PubChem CID 134868498) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3,4,5-trimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3,4,5-trimethoxycyclohex-2-en-1-one
PubChem CID134868498
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3,4,5-trimethoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)CC(OC)C1OC
InChIInChI=1S/C9H14O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4,8-9H,5H2,1-3H3
InChIKeyYCJKSQNTBJTKNZ-UHFFFAOYSA-N
XLogP0.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Botrysphone B
CID 132487892
3,4-Dimethoxycyclohex-2-en-1-one
CID 14414069
(4R,5R)-4-hydroxy-3,5-dimethoxycyclohex-2-en-1-one
CID 90797097
7-methoxy-7,7a-dihydro-6H-1,3-benzodioxol-5-one
CID 134868499
1-(4,5,5,6-Tetramethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 11075621
4,5-Dimethoxycyclohex-3-ene-1,2-dione
CID 4395782
5,6-Dimethoxycyclohex-4-ene-1,3-dione
CID 159475247
1-(4,5-Dimethoxycyclohexa-1,3-dien-1-yl)ethanone
CID 163744695
[(1S,2S,6R)-2,6-diacetyloxy-3-methoxy-5-oxocyclohex-3-en-1-yl] acetate
CID 52951294
(4S,5S)-4,5-dihydroxy-3-methoxycyclohex-2-en-1-one
CID 60171382
(5S)-4,5-dimethoxycyclohex-3-ene-1,2-dione
CID 92197748
(5R)-4,5-dimethoxycyclohex-3-ene-1,2-dione
CID 92197749

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxycyclohex-2-en-1-one?
The IUPAC name of 3,4,5-trimethoxycyclohex-2-en-1-one (CID 134868498) is 3,4,5-trimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 3,4,5-trimethoxycyclohex-2-en-1-one?
The canonical SMILES for 3,4,5-trimethoxycyclohex-2-en-1-one is COC1=CC(=O)CC(OC)C1OC.
What is the InChIKey of 3,4,5-trimethoxycyclohex-2-en-1-one?
The InChIKey is YCJKSQNTBJTKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4,8-9H,5H2,1-3H3.
What are the key properties of 3,4,5-trimethoxycyclohex-2-en-1-one?
3,4,5-trimethoxycyclohex-2-en-1-one has a molecular weight of 186.21 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 134868498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).