8-(3-methylbut-2-enyl)-2-oxochromen-7-olate

C14H13O3- — CID 102525261

IUPAC8-(3-methylbut-2-enyl)-2-oxochromen-7-olate
SMILESCC(C)=CCc1c([O-])ccc2ccc(=O)oc12
InChIInChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3/p-1
InChIKeyRAKJVIPCCGXHHS-UHFFFAOYSA-M
MW229.25 g/mol
LogP2.38
Rot. Bonds2

About 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate

8-(3-methylbut-2-enyl)-2-oxochromen-7-olate (PubChem CID 102525261) has the molecular formula C14H13O3- and a molecular weight of 229.25 g/mol. Its IUPAC name is 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate.

Molecular Properties

Compound Name8-(3-methylbut-2-enyl)-2-oxochromen-7-olate
PubChem CID102525261
Molecular FormulaC14H13O3-
Molecular Weight229.25 g/mol
Exact Mass229.09
IUPAC Name8-(3-methylbut-2-enyl)-2-oxochromen-7-olate
SMILESCC(C)=CCc1c([O-])ccc2ccc(=O)oc12
InChIInChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3/p-1
InChIKeyRAKJVIPCCGXHHS-UHFFFAOYSA-M
XLogP2.38
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.38
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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Related Compounds

6-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one
CID 163027378
7-hydroxy-8-(2-methyliminoethyl)chromen-2-one
CID 167020442
8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
CID 46173917
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
CID 5316525
7-methyl-6-(3-methylbut-2-enyl)chromen-2-one
CID 134989730
2-[8-(3-methylbut-2-enyl)-2-oxochromen-7-yl]oxy-N-(5-morpholin-4-yl-2-pyridinyl)acetamide
CID 162660740
7-hydroxy-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-2-one
CID 162944477
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
7-(3-methylbut-2-enylamino)chromen-2-one
CID 11974506
7-hydroxy-8-[2-(2-hydroxypropan-2-yl)-5-methyl-3-oxohex-4-enyl]chromen-2-one
CID 101311668
8-acetyl-7-ethylchromen-2-one
CID 71718249
9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one
CID 11664684

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate?
The IUPAC name of 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate (CID 102525261) is 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate.
What is the SMILES notation for 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate?
The canonical SMILES for 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate is CC(C)=CCc1c([O-])ccc2ccc(=O)oc12.
What is the InChIKey of 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate?
The InChIKey is RAKJVIPCCGXHHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3/p-1.
What are the key properties of 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate?
8-(3-methylbut-2-enyl)-2-oxochromen-7-olate has a molecular weight of 229.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbut-2-enyl)-2-oxochromen-7-olate is sourced from PubChem (CID 102525261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).