dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate

C15H24O5 — CID 70193823

IUPACdimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate
SMILESCCC[C@H]1C(C(=O)OC)=C(C(=O)OC)CCOC1CC
InChIInChI=1S/C15H24O5/c1-5-7-10-12(6-2)20-9-8-11(14(16)18-3)13(10)15(17)19-4/h10,12H,5-9H2,1-4H3/t10-,12?/m1/s1
InChIKeyIEWCLISQJAFNFV-RWANSRKNSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds5

About dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate

dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate (PubChem CID 70193823) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate
PubChem CID70193823
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namedimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate
SMILESCCC[C@H]1C(C(=O)OC)=C(C(=O)OC)CCOC1CC
InChIInChI=1S/C15H24O5/c1-5-7-10-12(6-2)20-9-8-11(14(16)18-3)13(10)15(17)19-4/h10,12H,5-9H2,1-4H3/t10-,12?/m1/s1
InChIKeyIEWCLISQJAFNFV-RWANSRKNSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate?
The IUPAC name of dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate (CID 70193823) is dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate is CCC[C@H]1C(C(=O)OC)=C(C(=O)OC)CCOC1CC.
What is the InChIKey of dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate?
The InChIKey is IEWCLISQJAFNFV-RWANSRKNSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-7-10-12(6-2)20-9-8-11(14(16)18-3)13(10)15(17)19-4/h10,12H,5-9H2,1-4H3/t10-,12?/m1/s1.
What are the key properties of dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate?
dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate has a molecular weight of 284.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-2-ethyl-3-propyl-2,3,6,7-tetrahydrooxepine-4,5-dicarboxylate is sourced from PubChem (CID 70193823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).