methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate

C13H14O5 — CID 112616472

IUPACmethyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2c(c1)OCC(C)CO2
InChIInChI=1S/C13H14O5/c1-8-6-17-10-4-3-9(5-11(10)18-7-8)12(14)13(15)16-2/h3-5,8H,6-7H2,1-2H3
InChIKeyRRKQXPIMQVUPHM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.45
Rot. Bonds2

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

methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate (PubChem CID 112616472) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
PubChem CID112616472
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc2c(c1)OCC(C)CO2
InChIInChI=1S/C13H14O5/c1-8-6-17-10-4-3-9(5-11(10)18-7-8)12(14)13(15)16-2/h3-5,8H,6-7H2,1-2H3
InChIKeyRRKQXPIMQVUPHM-UHFFFAOYSA-N
XLogP1.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
CID 114819642
4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
CID 77054967
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
CID 81330010
methyl 2-(3,3-dimethyl-2H-1-benzofuran-5-yl)-2-oxoacetate
CID 107293835
(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 65237310
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102471158
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174
methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclopropane-1-carboxylate
CID 123193611
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1,2-dione
CID 82131097
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate (CID 112616472) is methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate is COC(=O)C(=O)c1ccc2c(c1)OCC(C)CO2.
What is the InChIKey of methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate?
The InChIKey is RRKQXPIMQVUPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-6-17-10-4-3-9(5-11(10)18-7-8)12(14)13(15)16-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate?
methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate has a molecular weight of 250.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate is sourced from PubChem (CID 112616472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).