methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate

C15H22O8 — CID 164522024

IUPACmethyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)C(OC)(OC)C(OC)(OC)C(OC)=C1
InChIInChI=1S/C15H22O8/c1-9(16)12-10(13(17)19-3)8-11(18-2)14(20-4,21-5)15(12,22-6)23-7/h8H,1-7H3
InChIKeyMBXBSEBPQYOWEJ-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.57
Rot. Bonds7

About methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate

methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 164522024) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate
PubChem CID164522024
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Namemethyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)=O)C(OC)(OC)C(OC)(OC)C(OC)=C1
InChIInChI=1S/C15H22O8/c1-9(16)12-10(13(17)19-3)8-11(18-2)14(20-4,21-5)15(12,22-6)23-7/h8H,1-7H3
InChIKeyMBXBSEBPQYOWEJ-UHFFFAOYSA-N
XLogP0.57
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate (CID 164522024) is methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(C(C)=O)C(OC)(OC)C(OC)(OC)C(OC)=C1.
What is the InChIKey of methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is MBXBSEBPQYOWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8/c1-9(16)12-10(13(17)19-3)8-11(18-2)14(20-4,21-5)15(12,22-6)23-7/h8H,1-7H3.
What are the key properties of methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate?
methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3,3,4,4,5-pentamethoxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 164522024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).