7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one

C20H24O3 — CID 5317839

IUPAC7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
SMILESC=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O
InChIInChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3
InChIKeyITCYTGAJOJILCW-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.77
Rot. Bonds5

About 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one

7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 5317839) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID5317839
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
SMILESC=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O
InChIInChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3
InChIKeyITCYTGAJOJILCW-UHFFFAOYSA-N
XLogP4.77
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one (CID 5317839) is 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one is C=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O.
What is the InChIKey of 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is ITCYTGAJOJILCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3.
What are the key properties of 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one?
7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 312.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 5317839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).