methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate

C13H16O4 — CID 143813730

IUPACmethyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1CCCC(OC)O2
InChIInChI=1S/C13H16O4/c1-15-12-8-4-5-9-10(13(14)16-2)6-3-7-11(9)17-12/h3,6-7,12H,4-5,8H2,1-2H3
InChIKeyJTQSIPVROHHPON-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds2

About methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate

methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate (PubChem CID 143813730) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate
PubChem CID143813730
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1CCCC(OC)O2
InChIInChI=1S/C13H16O4/c1-15-12-8-4-5-9-10(13(14)16-2)6-3-7-11(9)17-12/h3,6-7,12H,4-5,8H2,1-2H3
InChIKeyJTQSIPVROHHPON-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl (1R)-1-(hydroxymethyl)-2,3-dihydro-1H-indene-4-carboxylate
CID 124673429
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
CID 90801608
dimethyl 5,6,7,8-tetrahydronaphthalene-1,7-dicarboxylate
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methyl 2-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzoate
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate?
The IUPAC name of methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate (CID 143813730) is methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate.
What is the SMILES notation for methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate?
The canonical SMILES for methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate is COC(=O)c1cccc2c1CCCC(OC)O2.
What is the InChIKey of methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate?
The InChIKey is JTQSIPVROHHPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-12-8-4-5-9-10(13(14)16-2)6-3-7-11(9)17-12/h3,6-7,12H,4-5,8H2,1-2H3.
What are the key properties of methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate?
methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2,3,4,5-tetrahydro-1-benzoxepine-6-carboxylate is sourced from PubChem (CID 143813730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).