1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone

C15H16O4 — CID 100941746

IUPAC1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone
SMILESCOC1=CCC(c2c(O)ccc(C(C)=O)c2O)C=C1
InChIInChI=1S/C15H16O4/c1-9(16)12-7-8-13(17)14(15(12)18)10-3-5-11(19-2)6-4-10/h3,5-8,10,17-18H,4H2,1-2H3
InChIKeyLKDCFBLATAQQTE-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.87
Rot. Bonds3

About 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone

1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone (PubChem CID 100941746) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone
PubChem CID100941746
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone
SMILESCOC1=CCC(c2c(O)ccc(C(C)=O)c2O)C=C1
InChIInChI=1S/C15H16O4/c1-9(16)12-7-8-13(17)14(15(12)18)10-3-5-11(19-2)6-4-10/h3,5-8,10,17-18H,4H2,1-2H3
InChIKeyLKDCFBLATAQQTE-UHFFFAOYSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone (CID 100941746) is 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone is COC1=CCC(c2c(O)ccc(C(C)=O)c2O)C=C1.
What is the InChIKey of 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone?
The InChIKey is LKDCFBLATAQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9(16)12-7-8-13(17)14(15(12)18)10-3-5-11(19-2)6-4-10/h3,5-8,10,17-18H,4H2,1-2H3.
What are the key properties of 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone?
1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone has a molecular weight of 260.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dihydroxy-3-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]ethanone is sourced from PubChem (CID 100941746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).