methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C10H16O3 — CID 142730376

IUPACmethyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC1C(C(=O)OC)CCC2OC21
InChIInChI=1S/C10H16O3/c1-3-6-7(10(11)12-2)4-5-8-9(6)13-8/h6-9H,3-5H2,1-2H3
InChIKeyBLKHOOUWXRKTCQ-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds2

About methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 142730376) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID142730376
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC1C(C(=O)OC)CCC2OC21
InChIInChI=1S/C10H16O3/c1-3-6-7(10(11)12-2)4-5-8-9(6)13-8/h6-9H,3-5H2,1-2H3
InChIKeyBLKHOOUWXRKTCQ-UHFFFAOYSA-N
XLogP1.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 142730376) is methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCC1C(C(=O)OC)CCC2OC21.
What is the InChIKey of methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is BLKHOOUWXRKTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-3-6-7(10(11)12-2)4-5-8-9(6)13-8/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 142730376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).