4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)

C28H32O8 — CID 159702184

IUPAC4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)
SMILESCOC1=CCC(=O)C=C1.COC1C=CC(=O)C=C1.COc1ccc(O)cc1.COc1ccc(O)cc1
InChIInChI=1S/4C7H8O2/c4*1-9-7-4-2-6(8)3-5-7/h2,4-5H,3H2,1H3;2*2-5,8H,1H3;2-5,7H,1H3
InChIKeyMXTMVZATSXHQNG-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.54
Rot. Bonds4

About 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)

4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol) (PubChem CID 159702184) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol).

Molecular Properties

Compound Name4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)
PubChem CID159702184
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)
SMILESCOC1=CCC(=O)C=C1.COC1C=CC(=O)C=C1.COc1ccc(O)cc1.COc1ccc(O)cc1
InChIInChI=1S/4C7H8O2/c4*1-9-7-4-2-6(8)3-5-7/h2,4-5H,3H2,1H3;2*2-5,8H,1H3;2-5,7H,1H3
InChIKeyMXTMVZATSXHQNG-UHFFFAOYSA-N
XLogP4.54
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)?
The IUPAC name of 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol) (CID 159702184) is 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol).
What is the SMILES notation for 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)?
The canonical SMILES for 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol) is COC1=CCC(=O)C=C1.COC1C=CC(=O)C=C1.COc1ccc(O)cc1.COc1ccc(O)cc1.
What is the InChIKey of 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)?
The InChIKey is MXTMVZATSXHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8O2/c4*1-9-7-4-2-6(8)3-5-7/h2,4-5H,3H2,1H3;2*2-5,8H,1H3;2-5,7H,1H3.
What are the key properties of 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol)?
4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol) has a molecular weight of 496.56 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexa-2,4-dien-1-one;4-methoxycyclohexa-2,5-dien-1-one;bis(4-methoxyphenol) is sourced from PubChem (CID 159702184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).