1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one

C14H18O6 — CID 101416110

IUPAC1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)C(O)c1c(OC)ccc(OC)c1OCOC
InChIInChI=1S/C14H18O6/c1-5-9(15)13(16)12-10(18-3)6-7-11(19-4)14(12)20-8-17-2/h5-7,13,16H,1,8H2,2-4H3
InChIKeyIQPMWMSYQIDJMS-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.48
Rot. Bonds8

About 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one

1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 101416110) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one
PubChem CID101416110
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one
SMILESC=CC(=O)C(O)c1c(OC)ccc(OC)c1OCOC
InChIInChI=1S/C14H18O6/c1-5-9(15)13(16)12-10(18-3)6-7-11(19-4)14(12)20-8-17-2/h5-7,13,16H,1,8H2,2-4H3
InChIKeyIQPMWMSYQIDJMS-UHFFFAOYSA-N
XLogP1.48
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one (CID 101416110) is 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one is C=CC(=O)C(O)c1c(OC)ccc(OC)c1OCOC.
What is the InChIKey of 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is IQPMWMSYQIDJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-9(15)13(16)12-10(18-3)6-7-11(19-4)14(12)20-8-17-2/h5-7,13,16H,1,8H2,2-4H3.
What are the key properties of 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one?
1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 282.29 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-dimethoxy-2-(methoxymethoxy)phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 101416110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).