dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate

C13H16O6 — CID 134998089

IUPACdimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C=C(C([13CH3])O)OC(C)=C1
InChIInChI=1S/C13H16O6/c1-7-5-9(12(15)17-3)10(13(16)18-4)6-11(19-7)8(2)14/h5-6,8,14H,1-4H3/i2+1
InChIKeyVRNRFHATUQMFLV-VQEHIDDOSA-N
MW269.26 g/mol
LogP0.83
Rot. Bonds3

About dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate

dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate (PubChem CID 134998089) has the molecular formula C13H16O6 and a molecular weight of 269.26 g/mol. Its IUPAC name is dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate
PubChem CID134998089
Molecular FormulaC13H16O6
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Namedimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C=C(C([13CH3])O)OC(C)=C1
InChIInChI=1S/C13H16O6/c1-7-5-9(12(15)17-3)10(13(16)18-4)6-11(19-7)8(2)14/h5-6,8,14H,1-4H3/i2+1
InChIKeyVRNRFHATUQMFLV-VQEHIDDOSA-N
XLogP0.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-methyl-1-benzoxepine-4,5-dicarboxylate
CID 24974243
methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
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methyl 2-(1-hydroxyethyl)-1,3-oxazole-5-carboxylate
CID 131265035
methyl 5-[(E)-3-hydroxybut-1-enyl]-2-methylfuran-3-carboxylate
CID 103971136
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(5-propan-2-ylfuran-2-yl)benzoate
CID 155632242
methyl 4-methyl-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 12754796
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate (CID 134998089) is dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)C=C(C([13CH3])O)OC(C)=C1.
What is the InChIKey of dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate?
The InChIKey is VRNRFHATUQMFLV-VQEHIDDOSA-N. The full InChI is InChI=1S/C13H16O6/c1-7-5-9(12(15)17-3)10(13(16)18-4)6-11(19-7)8(2)14/h5-6,8,14H,1-4H3/i2+1.
What are the key properties of dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate?
dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate has a molecular weight of 269.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-hydroxy(213C)ethyl)-7-methyloxepine-4,5-dicarboxylate is sourced from PubChem (CID 134998089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).