(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate

C14H22O4 — CID 58980578

IUPAC(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
SMILESC=C(COCC)C(=O)OCC1CCC2(C)OC2C1
InChIInChI=1S/C14H22O4/c1-4-16-8-10(2)13(15)17-9-11-5-6-14(3)12(7-11)18-14/h11-12H,2,4-9H2,1,3H3
InChIKeyQJJJLIDFTDMJJG-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.08
Rot. Bonds6

About (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate

(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate (PubChem CID 58980578) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
PubChem CID58980578
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
SMILESC=C(COCC)C(=O)OCC1CCC2(C)OC2C1
InChIInChI=1S/C14H22O4/c1-4-16-8-10(2)13(15)17-9-11-5-6-14(3)12(7-11)18-14/h11-12H,2,4-9H2,1,3H3
InChIKeyQJJJLIDFTDMJJG-UHFFFAOYSA-N
XLogP2.08
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate?
The IUPAC name of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate (CID 58980578) is (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate.
What is the SMILES notation for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate?
The canonical SMILES for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate is C=C(COCC)C(=O)OCC1CCC2(C)OC2C1.
What is the InChIKey of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate?
The InChIKey is QJJJLIDFTDMJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-16-8-10(2)13(15)17-9-11-5-6-14(3)12(7-11)18-14/h11-12H,2,4-9H2,1,3H3.
What are the key properties of (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate?
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate has a molecular weight of 254.33 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate is sourced from PubChem (CID 58980578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).