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

C9H14O4 — CID 581790

IUPAC4,4,5-trimethoxycyclohex-2-en-1-one
SMILESCOC1CC(=O)C=CC1(OC)OC
InChIInChI=1S/C9H14O4/c1-11-8-6-7(10)4-5-9(8,12-2)13-3/h4-5,8H,6H2,1-3H3
InChIKeyZQHHMYJNVYHAFC-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.52
Rot. Bonds3

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

4,4,5-trimethoxycyclohex-2-en-1-one (PubChem CID 581790) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4,4,5-trimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4,5-trimethoxycyclohex-2-en-1-one
PubChem CID581790
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4,4,5-trimethoxycyclohex-2-en-1-one
SMILESCOC1CC(=O)C=CC1(OC)OC
InChIInChI=1S/C9H14O4/c1-11-8-6-7(10)4-5-9(8,12-2)13-3/h4-5,8H,6H2,1-3H3
InChIKeyZQHHMYJNVYHAFC-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

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2,2-Dimethyl-3a,4-dihydrobenzo[d][1,3]dioxol-5(7aH)-one
CID 12403840
1,3-Benzodioxol-5(4H)-one, 3a,7a-dihydro-2,2-dimethyl-, cis-
CID 10329700
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10705322
4,4-Dimethoxycyclohex-2-en-1-one
CID 134922373
(2S,3S,4aR,8aR)-2,3,4a,8a-Tetrahydro-7-iodo-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6(5H)-one
CID 10690355
(3aS,7aR)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364651
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527702
(4aR,8aS)-4a-propoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527704
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2S,3S,4aR,8aR)-2,3-diethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 164676186
(2S,3S,4aR)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
CID 59002620
(3aR)-2,2-dimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 59002622

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethoxycyclohex-2-en-1-one?
The IUPAC name of 4,4,5-trimethoxycyclohex-2-en-1-one (CID 581790) is 4,4,5-trimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 4,4,5-trimethoxycyclohex-2-en-1-one?
The canonical SMILES for 4,4,5-trimethoxycyclohex-2-en-1-one is COC1CC(=O)C=CC1(OC)OC.
What is the InChIKey of 4,4,5-trimethoxycyclohex-2-en-1-one?
The InChIKey is ZQHHMYJNVYHAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-8-6-7(10)4-5-9(8,12-2)13-3/h4-5,8H,6H2,1-3H3.
What are the key properties of 4,4,5-trimethoxycyclohex-2-en-1-one?
4,4,5-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 4,4,5-trimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 581790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).