3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione

C19H18O5 — CID 91307775

IUPAC3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(O)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C19H18O5/c20-15-6-1-13(2-7-15)3-8-17(22)11-18(23)12-19(24)14-4-9-16(21)10-5-14/h1-10,18,20-21,23H,11-12H2
InChIKeyNEZCLOILSKYYSV-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.70
Rot. Bonds7

About 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione

3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione (PubChem CID 91307775) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione.

Molecular Properties

Compound Name3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione
PubChem CID91307775
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione
SMILESO=C(C=Cc1ccc(O)cc1)CC(O)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C19H18O5/c20-15-6-1-13(2-7-15)3-8-17(22)11-18(23)12-19(24)14-4-9-16(21)10-5-14/h1-10,18,20-21,23H,11-12H2
InChIKeyNEZCLOILSKYYSV-UHFFFAOYSA-N
XLogP2.70
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione?
The IUPAC name of 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione (CID 91307775) is 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione.
What is the SMILES notation for 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione?
The canonical SMILES for 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione is O=C(C=Cc1ccc(O)cc1)CC(O)CC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione?
The InChIKey is NEZCLOILSKYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c20-15-6-1-13(2-7-15)3-8-17(22)11-18(23)12-19(24)14-4-9-16(21)10-5-14/h1-10,18,20-21,23H,11-12H2.
What are the key properties of 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione?
3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione has a molecular weight of 326.35 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione is sourced from PubChem (CID 91307775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).