2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one

C10H14O5 — CID 118664501

IUPAC2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(OC)(OC)C=CC1=O
InChIInChI=1S/C10H14O5/c1-12-8-7(11)5-6-10(14-3,15-4)9(8)13-2/h5-6H,1-4H3
InChIKeyZLCVNPJFRBPRIP-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.62
Rot. Bonds4

About 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one

2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one (PubChem CID 118664501) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one
PubChem CID118664501
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C(OC)C(OC)(OC)C=CC1=O
InChIInChI=1S/C10H14O5/c1-12-8-7(11)5-6-10(14-3,15-4)9(8)13-2/h5-6H,1-4H3
InChIKeyZLCVNPJFRBPRIP-UHFFFAOYSA-N
XLogP0.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one (CID 118664501) is 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one is COC1=C(OC)C(OC)(OC)C=CC1=O.
What is the InChIKey of 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one?
The InChIKey is ZLCVNPJFRBPRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-12-8-7(11)5-6-10(14-3,15-4)9(8)13-2/h5-6H,1-4H3.
What are the key properties of 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one?
2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one has a molecular weight of 214.22 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 118664501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).