ethyl 5,6-dimethyl-2-methylideneheptanoate

C12H22O2 — CID 134965210

IUPACethyl 5,6-dimethyl-2-methylideneheptanoate
SMILESC=C(CCC(C)C(C)C)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-14-12(13)11(5)8-7-10(4)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyPQGBQILKXCACIG-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.18
Rot. Bonds6

About ethyl 5,6-dimethyl-2-methylideneheptanoate

ethyl 5,6-dimethyl-2-methylideneheptanoate (PubChem CID 134965210) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 5,6-dimethyl-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 5,6-dimethyl-2-methylideneheptanoate
PubChem CID134965210
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 5,6-dimethyl-2-methylideneheptanoate
SMILESC=C(CCC(C)C(C)C)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-6-14-12(13)11(5)8-7-10(4)9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyPQGBQILKXCACIG-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,6-dimethyl-2-methylideneheptanoate?
The IUPAC name of ethyl 5,6-dimethyl-2-methylideneheptanoate (CID 134965210) is ethyl 5,6-dimethyl-2-methylideneheptanoate.
What is the SMILES notation for ethyl 5,6-dimethyl-2-methylideneheptanoate?
The canonical SMILES for ethyl 5,6-dimethyl-2-methylideneheptanoate is C=C(CCC(C)C(C)C)C(=O)OCC.
What is the InChIKey of ethyl 5,6-dimethyl-2-methylideneheptanoate?
The InChIKey is PQGBQILKXCACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-14-12(13)11(5)8-7-10(4)9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of ethyl 5,6-dimethyl-2-methylideneheptanoate?
ethyl 5,6-dimethyl-2-methylideneheptanoate has a molecular weight of 198.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-dimethyl-2-methylideneheptanoate is sourced from PubChem (CID 134965210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).