(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate

C14H14O4 — CID 163852622

IUPAC(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)C(=O)C(C)CO2
InChIInChI=1S/C14H14O4/c1-8(2)14(16)18-10-4-5-12-11(6-10)13(15)9(3)7-17-12/h4-6,9H,1,7H2,2-3H3
InChIKeyOVQOYMRUKYVVFB-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.38
Rot. Bonds2

About (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate

(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate (PubChem CID 163852622) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
PubChem CID163852622
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)C(=O)C(C)CO2
InChIInChI=1S/C14H14O4/c1-8(2)14(16)18-10-4-5-12-11(6-10)13(15)9(3)7-17-12/h4-6,9H,1,7H2,2-3H3
InChIKeyOVQOYMRUKYVVFB-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
The IUPAC name of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate (CID 163852622) is (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
The canonical SMILES for (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)C(=O)C(C)CO2.
What is the InChIKey of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
The InChIKey is OVQOYMRUKYVVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-8(2)14(16)18-10-4-5-12-11(6-10)13(15)9(3)7-17-12/h4-6,9H,1,7H2,2-3H3.
What are the key properties of (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate?
(3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate has a molecular weight of 246.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-oxo-2,3-dihydrochromen-6-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 163852622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).