6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one

C13H14O4 — CID 163987759

IUPAC6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
SMILESC=C(C)C(O)Oc1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C13H14O4/c1-8(2)13(15)17-9-3-4-12-10(7-9)11(14)5-6-16-12/h3-4,7,13,15H,1,5-6H2,2H3
InChIKeyTXVKOTPOZKNHAF-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.93
Rot. Bonds3

About 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one

6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one (PubChem CID 163987759) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
PubChem CID163987759
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
SMILESC=C(C)C(O)Oc1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C13H14O4/c1-8(2)13(15)17-9-3-4-12-10(7-9)11(14)5-6-16-12/h3-4,7,13,15H,1,5-6H2,2H3
InChIKeyTXVKOTPOZKNHAF-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
(4-oxo-2,3-dihydrochromen-6-yl) trifluoromethanesulfonate
CID 22218239
6-(4-methoxyanilino)-2,3-dihydrochromen-4-one
CID 164680994
6-[4-(diethylamino)butoxy]-2,3-dihydrochromen-4-one
CID 141195358
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
CID 43154986
7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one
CID 170181649
6-iodo-2,3-dihydrochromen-4-one
CID 3580262
6-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57099381
7-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 69455047
6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
CID 171894531
3-(4-oxo-2,3-dihydrochromen-6-yl)prop-2-enamide
CID 169482398
6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 150818824

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one (CID 163987759) is 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one is C=C(C)C(O)Oc1ccc2c(c1)C(=O)CCO2.
What is the InChIKey of 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one?
The InChIKey is TXVKOTPOZKNHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8(2)13(15)17-9-3-4-12-10(7-9)11(14)5-6-16-12/h3-4,7,13,15H,1,5-6H2,2H3.
What are the key properties of 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one?
6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one has a molecular weight of 234.25 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163987759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).