ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate

C9H14O3 — CID 549172

IUPACethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate
SMILESCCOC(=O)C1=CCCOCC1
InChIInChI=1S/C9H14O3/c1-2-12-9(10)8-4-3-6-11-7-5-8/h4H,2-3,5-7H2,1H3
InChIKeyCHWCXQMRZFUHJR-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.29
Rot. Bonds2

About ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate

ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate (PubChem CID 549172) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate
PubChem CID549172
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate
SMILESCCOC(=O)C1=CCCOCC1
InChIInChI=1S/C9H14O3/c1-2-12-9(10)8-4-3-6-11-7-5-8/h4H,2-3,5-7H2,1H3
InChIKeyCHWCXQMRZFUHJR-UHFFFAOYSA-N
XLogP1.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate?
The IUPAC name of ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate (CID 549172) is ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate.
What is the SMILES notation for ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate?
The canonical SMILES for ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate is CCOC(=O)C1=CCCOCC1.
What is the InChIKey of ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate?
The InChIKey is CHWCXQMRZFUHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(10)8-4-3-6-11-7-5-8/h4H,2-3,5-7H2,1H3.
What are the key properties of ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate?
ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,6,7-tetrahydrooxepine-4-carboxylate is sourced from PubChem (CID 549172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).