ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C16H28O4 — CID 142894147

IUPACethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CC1CC(COC(=O)C2CCC3OC3C2)CCO1
InChIInChI=1S/C14H22O4.C2H6/c1-9-6-10(4-5-16-9)8-17-14(15)11-2-3-12-13(7-11)18-12;1-2/h9-13H,2-8H2,1H3;1-2H3
InChIKeyDEECBOIITCKMED-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.94
Rot. Bonds3

About ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 142894147) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID142894147
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Nameethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC.CC1CC(COC(=O)C2CCC3OC3C2)CCO1
InChIInChI=1S/C14H22O4.C2H6/c1-9-6-10(4-5-16-9)8-17-14(15)11-2-3-12-13(7-11)18-12;1-2/h9-13H,2-8H2,1H3;1-2H3
InChIKeyDEECBOIITCKMED-UHFFFAOYSA-N
XLogP2.94
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 142894147) is ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC.CC1CC(COC(=O)C2CCC3OC3C2)CCO1.
What is the InChIKey of ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is DEECBOIITCKMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4.C2H6/c1-9-6-10(4-5-16-9)8-17-14(15)11-2-3-12-13(7-11)18-12;1-2/h9-13H,2-8H2,1H3;1-2H3.
What are the key properties of ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methyloxan-4-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 142894147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).