6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

C14H14O3 — CID 24936041

IUPAC6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
SMILESC=CC(C)(C)c1cc2cc(O)ccc2oc1=O
InChIInChI=1S/C14H14O3/c1-4-14(2,3)11-8-9-7-10(15)5-6-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3
InChIKeyWMKDFUSWUSQPLH-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.96
Rot. Bonds2

About 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one (PubChem CID 24936041) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
PubChem CID24936041
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
SMILESC=CC(C)(C)c1cc2cc(O)ccc2oc1=O
InChIInChI=1S/C14H14O3/c1-4-14(2,3)11-8-9-7-10(15)5-6-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3
InChIKeyWMKDFUSWUSQPLH-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one?
The IUPAC name of 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one (CID 24936041) is 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one.
What is the SMILES notation for 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one?
The canonical SMILES for 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one is C=CC(C)(C)c1cc2cc(O)ccc2oc1=O.
What is the InChIKey of 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one?
The InChIKey is WMKDFUSWUSQPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-4-14(2,3)11-8-9-7-10(15)5-6-12(9)17-13(11)16/h4-8,15H,1H2,2-3H3.
What are the key properties of 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one?
6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one has a molecular weight of 230.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one is sourced from PubChem (CID 24936041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).