4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one

C14H14O3 — CID 54706607

IUPAC4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H14O3/c1-9(2)7-8-11-13(15)10-5-3-4-6-12(10)17-14(11)16/h3-7,15H,8H2,1-2H3
InChIKeyYRWFXMOTWDSLNX-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.01
Rot. Bonds2

About 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one

4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 54706607) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
PubChem CID54706607
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
SMILESCC(C)=CCc1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H14O3/c1-9(2)7-8-11-13(15)10-5-3-4-6-12(10)17-14(11)16/h3-7,15H,8H2,1-2H3
InChIKeyYRWFXMOTWDSLNX-UHFFFAOYSA-N
XLogP3.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)chromen-2-one
CID 54683686
4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
4-hydroxy-3-[(2E,6E,10Z)-12-[(2E,5S,6E)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 163194944
4-hydroxy-3-[12-[(5S)-1-(4-hydroxy-2-oxochromen-3-yl)-3,7,11-trimethyldodeca-2,6,10-trien-5-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
CID 162847661
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane
CID 160553428
4-hydroxy-3-[(4-methylphenyl)methyl]chromen-2-one
CID 76852674
1-[4-hydroxy-3-(3-methylbut-2-enyl)-2-oxochromen-5-yl]ethyl acetate
CID 163045247
4-hydroxy-3-[[3-[(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]methyl]chromen-2-one
CID 54706563
4-hydroxy-3-methylchromen-2-one
CID 54687016
4-chloro-3-(3,3-dichloroprop-2-enyl)chromen-2-one
CID 15322911

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one (CID 54706607) is 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one is CC(C)=CCc1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is YRWFXMOTWDSLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(2)7-8-11-13(15)10-5-3-4-6-12(10)17-14(11)16/h3-7,15H,8H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one?
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 230.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 54706607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).