(4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one

C19H18O5 — CID 10426520

IUPAC(4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H18O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h1-4,6-7,9-12,21-24H,5,8H2/b3-1+,4-2+
InChIKeyVJJPCEDEDJXHHK-ZPUQHVIOSA-N
MW326.35 g/mol
LogP3.28
Rot. Bonds6

About (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one

(4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one (PubChem CID 10426520) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one
PubChem CID10426520
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one
SMILESO=C(/C=C/C=C/c1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H18O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h1-4,6-7,9-12,21-24H,5,8H2/b3-1+,4-2+
InChIKeyVJJPCEDEDJXHHK-ZPUQHVIOSA-N
XLogP3.28
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one (CID 10426520) is (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one is O=C(/C=C/C=C/c1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1.
What is the InChIKey of (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one?
The InChIKey is VJJPCEDEDJXHHK-ZPUQHVIOSA-N. The full InChI is InChI=1S/C19H18O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h1-4,6-7,9-12,21-24H,5,8H2/b3-1+,4-2+.
What are the key properties of (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one?
(4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one has a molecular weight of 326.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one is sourced from PubChem (CID 10426520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).