3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one

C16H18O3 — CID 170746218

IUPAC3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one
SMILESCCC(=Cc1c(C)c2ccc(O)cc2oc1=O)CC
InChIInChI=1S/C16H18O3/c1-4-11(5-2)8-14-10(3)13-7-6-12(17)9-15(13)19-16(14)18/h6-9,17H,4-5H2,1-3H3
InChIKeyCSUAYITUBCAFCX-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.01
Rot. Bonds3

About 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one

3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 170746218) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID170746218
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one
SMILESCCC(=Cc1c(C)c2ccc(O)cc2oc1=O)CC
InChIInChI=1S/C16H18O3/c1-4-11(5-2)8-14-10(3)13-7-6-12(17)9-15(13)19-16(14)18/h6-9,17H,4-5H2,1-3H3
InChIKeyCSUAYITUBCAFCX-UHFFFAOYSA-N
XLogP4.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
7-hydroxy-4-methyl-3-phosphanylchromen-2-one
CID 88515701
4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
3-chloro-7-hydroxy-4-methylchromen-2-one;oxo(dipropoxy)phosphanium
CID 57348540
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
7-hydroxy-3-(4-hydroxy-2-methylphenyl)-4-methylchromen-2-one
CID 89042295
5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
7-hydroxy-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-4-methylchromen-2-one
CID 71664587
CID 88930307
CID 88930307

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one (CID 170746218) is 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one is CCC(=Cc1c(C)c2ccc(O)cc2oc1=O)CC.
What is the InChIKey of 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is CSUAYITUBCAFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-11(5-2)8-14-10(3)13-7-6-12(17)9-15(13)19-16(14)18/h6-9,17H,4-5H2,1-3H3.
What are the key properties of 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one?
3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 258.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbut-1-enyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 170746218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).