ethyl 4-methoxy-6-methyl-2-methylideneheptanoate

C12H22O3 — CID 134931342

IUPACethyl 4-methoxy-6-methyl-2-methylideneheptanoate
SMILESC=C(CC(CC(C)C)OC)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-6-15-12(13)10(4)8-11(14-5)7-9(2)3/h9,11H,4,6-8H2,1-3,5H3
InChIKeyKCEHUZNFWXQUAF-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.56
Rot. Bonds7

About ethyl 4-methoxy-6-methyl-2-methylideneheptanoate

ethyl 4-methoxy-6-methyl-2-methylideneheptanoate (PubChem CID 134931342) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 4-methoxy-6-methyl-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 4-methoxy-6-methyl-2-methylideneheptanoate
PubChem CID134931342
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 4-methoxy-6-methyl-2-methylideneheptanoate
SMILESC=C(CC(CC(C)C)OC)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-6-15-12(13)10(4)8-11(14-5)7-9(2)3/h9,11H,4,6-8H2,1-3,5H3
InChIKeyKCEHUZNFWXQUAF-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.56
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 4-methoxy-6-methyl-2-methylideneheptanoate?
The IUPAC name of ethyl 4-methoxy-6-methyl-2-methylideneheptanoate (CID 134931342) is ethyl 4-methoxy-6-methyl-2-methylideneheptanoate.
What is the SMILES notation for ethyl 4-methoxy-6-methyl-2-methylideneheptanoate?
The canonical SMILES for ethyl 4-methoxy-6-methyl-2-methylideneheptanoate is C=C(CC(CC(C)C)OC)C(=O)OCC.
What is the InChIKey of ethyl 4-methoxy-6-methyl-2-methylideneheptanoate?
The InChIKey is KCEHUZNFWXQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-15-12(13)10(4)8-11(14-5)7-9(2)3/h9,11H,4,6-8H2,1-3,5H3.
What are the key properties of ethyl 4-methoxy-6-methyl-2-methylideneheptanoate?
ethyl 4-methoxy-6-methyl-2-methylideneheptanoate has a molecular weight of 214.30 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-6-methyl-2-methylideneheptanoate is sourced from PubChem (CID 134931342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).