ethyl 2,5-dimethyl-3-methylidenehexanoate

C11H20O2 — CID 86653886

IUPACethyl 2,5-dimethyl-3-methylidenehexanoate
SMILESC=C(CC(C)C)C(C)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-6-13-11(12)10(5)9(4)7-8(2)3/h8,10H,4,6-7H2,1-3,5H3
InChIKeyCPWMIQWGDYISJU-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.79
Rot. Bonds5

About ethyl 2,5-dimethyl-3-methylidenehexanoate

ethyl 2,5-dimethyl-3-methylidenehexanoate (PubChem CID 86653886) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-3-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-3-methylidenehexanoate
PubChem CID86653886
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nameethyl 2,5-dimethyl-3-methylidenehexanoate
SMILESC=C(CC(C)C)C(C)C(=O)OCC
InChIInChI=1S/C11H20O2/c1-6-13-11(12)10(5)9(4)7-8(2)3/h8,10H,4,6-7H2,1-3,5H3
InChIKeyCPWMIQWGDYISJU-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 2,5-dimethyl-3-methylidenehexanoate?
The IUPAC name of ethyl 2,5-dimethyl-3-methylidenehexanoate (CID 86653886) is ethyl 2,5-dimethyl-3-methylidenehexanoate.
What is the SMILES notation for ethyl 2,5-dimethyl-3-methylidenehexanoate?
The canonical SMILES for ethyl 2,5-dimethyl-3-methylidenehexanoate is C=C(CC(C)C)C(C)C(=O)OCC.
What is the InChIKey of ethyl 2,5-dimethyl-3-methylidenehexanoate?
The InChIKey is CPWMIQWGDYISJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-13-11(12)10(5)9(4)7-8(2)3/h8,10H,4,6-7H2,1-3,5H3.
What are the key properties of ethyl 2,5-dimethyl-3-methylidenehexanoate?
ethyl 2,5-dimethyl-3-methylidenehexanoate has a molecular weight of 184.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-3-methylidenehexanoate is sourced from PubChem (CID 86653886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).