ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate

C12H20O3 — CID 76623261

IUPACethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=CC1(C)CCOCC1
InChIInChI=1S/C12H20O3/c1-4-15-11(13)10(2)9-12(3)5-7-14-8-6-12/h9H,4-8H2,1-3H3
InChIKeyPCJQMLIFOOGLRG-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds3

About ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate

ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate (PubChem CID 76623261) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate
PubChem CID76623261
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C)=CC1(C)CCOCC1
InChIInChI=1S/C12H20O3/c1-4-15-11(13)10(2)9-12(3)5-7-14-8-6-12/h9H,4-8H2,1-3H3
InChIKeyPCJQMLIFOOGLRG-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate (CID 76623261) is ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate is CCOC(=O)C(C)=CC1(C)CCOCC1.
What is the InChIKey of ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate?
The InChIKey is PCJQMLIFOOGLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-11(13)10(2)9-12(3)5-7-14-8-6-12/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate?
ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate is sourced from PubChem (CID 76623261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).