dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate

C13H22O5 — CID 101361863

IUPACdimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate
SMILESCCC1OCCC(C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O5/c1-5-10-13(11(14)16-3,12(15)17-4)8-9(2)6-7-18-10/h9-10H,5-8H2,1-4H3
InChIKeyGOVLJDNTKPRNQB-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.54
Rot. Bonds3

About dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate

dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate (PubChem CID 101361863) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate
PubChem CID101361863
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namedimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate
SMILESCCC1OCCC(C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H22O5/c1-5-10-13(11(14)16-3,12(15)17-4)8-9(2)6-7-18-10/h9-10H,5-8H2,1-4H3
InChIKeyGOVLJDNTKPRNQB-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate
CID 101361855
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
dimethyl (3aR,6S,6aR)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 101176900
methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
CID 165443887
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate
CID 70899023
diethyl 2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 52921059
diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 102053932
trans-methyl (1R,3S)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311018
trans-methyl (1S,3R)-1-amino-3-methylcyclohexane-1-carboxylate
CID 93311019

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate?
The IUPAC name of dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate (CID 101361863) is dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate?
The canonical SMILES for dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate is CCC1OCCC(C)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate?
The InChIKey is GOVLJDNTKPRNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-10-13(11(14)16-3,12(15)17-4)8-9(2)6-7-18-10/h9-10H,5-8H2,1-4H3.
What are the key properties of dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate?
dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate is sourced from PubChem (CID 101361863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).