methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate

C12H23NO2 — CID 88939574

IUPACmethyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate
SMILESC=C(CCC(=O)OC)CC(C)N(C)CC
InChIInChI=1S/C12H23NO2/c1-6-13(4)11(3)9-10(2)7-8-12(14)15-5/h11H,2,6-9H2,1,3-5H3
InChIKeyXTIMEQLIFXZFSF-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.23
Rot. Bonds7

About methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate

methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate (PubChem CID 88939574) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate.

Molecular Properties

Compound Namemethyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate
PubChem CID88939574
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate
SMILESC=C(CCC(=O)OC)CC(C)N(C)CC
InChIInChI=1S/C12H23NO2/c1-6-13(4)11(3)9-10(2)7-8-12(14)15-5/h11H,2,6-9H2,1,3-5H3
InChIKeyXTIMEQLIFXZFSF-UHFFFAOYSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate?
The IUPAC name of methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate (CID 88939574) is methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate.
What is the SMILES notation for methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate?
The canonical SMILES for methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate is C=C(CCC(=O)OC)CC(C)N(C)CC.
What is the InChIKey of methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate?
The InChIKey is XTIMEQLIFXZFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-13(4)11(3)9-10(2)7-8-12(14)15-5/h11H,2,6-9H2,1,3-5H3.
What are the key properties of methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate?
methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate has a molecular weight of 213.32 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[ethyl(methyl)amino]-4-methylideneheptanoate is sourced from PubChem (CID 88939574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).