methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate

C14H14O6 — CID 102452597

IUPACmethyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)/C=C/c1c(C(=O)OC)ccc2c1OCCO2
InChIInChI=1S/C14H14O6/c1-17-12(15)6-4-9-10(14(16)18-2)3-5-11-13(9)20-8-7-19-11/h3-6H,7-8H2,1-2H3/b6-4+
InChIKeyRTUHDISUBZXVFE-GQCTYLIASA-N
MW278.26 g/mol
LogP1.43
Rot. Bonds3

About methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate

methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 102452597) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID102452597
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namemethyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCOC(=O)/C=C/c1c(C(=O)OC)ccc2c1OCCO2
InChIInChI=1S/C14H14O6/c1-17-12(15)6-4-9-10(14(16)18-2)3-5-11-13(9)20-8-7-19-11/h3-6H,7-8H2,1-2H3/b6-4+
InChIKeyRTUHDISUBZXVFE-GQCTYLIASA-N
XLogP1.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

methyl (E)-3-(5-hydroxy-1,3-benzodioxol-4-yl)prop-2-enoate
CID 71605511
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
methyl 3-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)prop-2-enoate
CID 87113568
(Z)-3-(dimethylamino)-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 59066356
methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]-6-methylpyridine-3-carboxylate
CID 11356776
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426
methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
CID 110699611
methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)prop-2-enoate
CID 106436113
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl 3-(2-fluoro-6-formylphenyl)prop-2-enoate
CID 169478906
3-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-enoic acid
CID 2868942

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 102452597) is methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate is COC(=O)/C=C/c1c(C(=O)OC)ccc2c1OCCO2.
What is the InChIKey of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is RTUHDISUBZXVFE-GQCTYLIASA-N. The full InChI is InChI=1S/C14H14O6/c1-17-12(15)6-4-9-10(14(16)18-2)3-5-11-13(9)20-8-7-19-11/h3-6H,7-8H2,1-2H3/b6-4+.
What are the key properties of methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate?
methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 102452597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).