4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one

C16H18O4 — CID 121271657

IUPAC4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCOCOC
InChIInChI=1S/C16H18O4/c1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2/h4-5,8,10H,1,7,11-12H2,2-3H3
InChIKeyCWKQSLGOXHEMHW-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.23
Rot. Bonds7

About 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one

4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one (PubChem CID 121271657) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one.

Molecular Properties

Compound Name4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
PubChem CID121271657
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one
SMILESC=CCc1c(OC)cccc1C(=O)C#CCOCOC
InChIInChI=1S/C16H18O4/c1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2/h4-5,8,10H,1,7,11-12H2,2-3H3
InChIKeyCWKQSLGOXHEMHW-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
The IUPAC name of 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one (CID 121271657) is 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one.
What is the SMILES notation for 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
The canonical SMILES for 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one is C=CCc1c(OC)cccc1C(=O)C#CCOCOC.
What is the InChIKey of 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
The InChIKey is CWKQSLGOXHEMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-7-14-13(8-5-10-16(14)19-3)15(17)9-6-11-20-12-18-2/h4-5,8,10H,1,7,11-12H2,2-3H3.
What are the key properties of 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one?
4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one has a molecular weight of 274.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethoxy)-1-(3-methoxy-2-prop-2-enylphenyl)but-2-yn-1-one is sourced from PubChem (CID 121271657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).