2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron

C18H19O6+ — CID 174695330

IUPAC2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron
SMILESCOc1cc(C(C=O)(C(C)=O)c2ccc(O)c(OC)c2)ccc1O.[H+]
InChIInChI=1S/C18H18O6/c1-11(20)18(10-19,12-4-6-14(21)16(8-12)23-2)13-5-7-15(22)17(9-13)24-3/h4-10,21-22H,1-3H3/p+1
InChIKeyKRWUZAGYDRPDMP-UHFFFAOYSA-O
MW331.34 g/mol
LogP2.30
Rot. Bonds6

About 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron

2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron (PubChem CID 174695330) has the molecular formula C18H19O6+ and a molecular weight of 331.34 g/mol. Its IUPAC name is 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron.

Molecular Properties

Compound Name2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron
PubChem CID174695330
Molecular FormulaC18H19O6+
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron
SMILESCOc1cc(C(C=O)(C(C)=O)c2ccc(O)c(OC)c2)ccc1O.[H+]
InChIInChI=1S/C18H18O6/c1-11(20)18(10-19,12-4-6-14(21)16(8-12)23-2)13-5-7-15(22)17(9-13)24-3/h4-10,21-22H,1-3H3/p+1
InChIKeyKRWUZAGYDRPDMP-UHFFFAOYSA-O
XLogP2.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron?
The IUPAC name of 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron (CID 174695330) is 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron.
What is the SMILES notation for 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron?
The canonical SMILES for 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron is COc1cc(C(C=O)(C(C)=O)c2ccc(O)c(OC)c2)ccc1O.[H+].
What is the InChIKey of 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron?
The InChIKey is KRWUZAGYDRPDMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18O6/c1-11(20)18(10-19,12-4-6-14(21)16(8-12)23-2)13-5-7-15(22)17(9-13)24-3/h4-10,21-22H,1-3H3/p+1.
What are the key properties of 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron?
2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron has a molecular weight of 331.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-hydroxy-3-methoxyphenyl)-3-oxobutanal;hydron is sourced from PubChem (CID 174695330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).