4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid

C14H14O5 — CID 77054967

IUPAC4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
SMILESCC1COc2ccc(C(=O)C=CC(=O)O)cc2OC1
InChIInChI=1S/C14H14O5/c1-9-7-18-12-4-2-10(6-13(12)19-8-9)11(15)3-5-14(16)17/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyQTSIONKOQPGNSA-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.92
Rot. Bonds3

About 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid

4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid (PubChem CID 77054967) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
PubChem CID77054967
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
SMILESCC1COc2ccc(C(=O)C=CC(=O)O)cc2OC1
InChIInChI=1S/C14H14O5/c1-9-7-18-12-4-2-10(6-13(12)19-8-9)11(15)3-5-14(16)17/h2-6,9H,7-8H2,1H3,(H,16,17)
InChIKeyQTSIONKOQPGNSA-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
CID 114819642
methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
CID 112616472
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
CID 81330010
(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 65237310
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
CID 6443879
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
4-(1,3-dihydro-2-benzofuran-5-yl)-4-oxobut-2-enoic acid
CID 77054962
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 8858417

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid (CID 77054967) is 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid is CC1COc2ccc(C(=O)C=CC(=O)O)cc2OC1.
What is the InChIKey of 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid?
The InChIKey is QTSIONKOQPGNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-9-7-18-12-4-2-10(6-13(12)19-8-9)11(15)3-5-14(16)17/h2-6,9H,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid?
4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77054967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).