methyl 4-ethyl-2-methylidenehexanoate

C10H18O2 — CID 126640126

IUPACmethyl 4-ethyl-2-methylidenehexanoate
SMILESC=C(CC(CC)CC)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-9(6-2)7-8(3)10(11)12-4/h9H,3,5-7H2,1-2,4H3
InChIKeyLFMWCOPVGIFGGL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About methyl 4-ethyl-2-methylidenehexanoate

methyl 4-ethyl-2-methylidenehexanoate (PubChem CID 126640126) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is methyl 4-ethyl-2-methylidenehexanoate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-methylidenehexanoate
PubChem CID126640126
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namemethyl 4-ethyl-2-methylidenehexanoate
SMILESC=C(CC(CC)CC)C(=O)OC
InChIInChI=1S/C10H18O2/c1-5-9(6-2)7-8(3)10(11)12-4/h9H,3,5-7H2,1-2,4H3
InChIKeyLFMWCOPVGIFGGL-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
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 methyl 4-ethyl-2-methylidenehexanoate?
The IUPAC name of methyl 4-ethyl-2-methylidenehexanoate (CID 126640126) is methyl 4-ethyl-2-methylidenehexanoate.
What is the SMILES notation for methyl 4-ethyl-2-methylidenehexanoate?
The canonical SMILES for methyl 4-ethyl-2-methylidenehexanoate is C=C(CC(CC)CC)C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-methylidenehexanoate?
The InChIKey is LFMWCOPVGIFGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-9(6-2)7-8(3)10(11)12-4/h9H,3,5-7H2,1-2,4H3.
What are the key properties of methyl 4-ethyl-2-methylidenehexanoate?
methyl 4-ethyl-2-methylidenehexanoate has a molecular weight of 170.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-methylidenehexanoate is sourced from PubChem (CID 126640126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).