ethyl 5-methyl-2-methylidenehexanoate

C10H18O2 — CID 125472152

IUPACethyl 5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-12-10(11)9(4)7-6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyNPCIDNYGYSVMDR-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds5

About ethyl 5-methyl-2-methylidenehexanoate

ethyl 5-methyl-2-methylidenehexanoate (PubChem CID 125472152) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is ethyl 5-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 5-methyl-2-methylidenehexanoate
PubChem CID125472152
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nameethyl 5-methyl-2-methylidenehexanoate
SMILESC=C(CCC(C)C)C(=O)OCC
InChIInChI=1S/C10H18O2/c1-5-12-10(11)9(4)7-6-8(2)3/h8H,4-7H2,1-3H3
InChIKeyNPCIDNYGYSVMDR-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 ethyl 5-methyl-2-methylidenehexanoate?
The IUPAC name of ethyl 5-methyl-2-methylidenehexanoate (CID 125472152) is ethyl 5-methyl-2-methylidenehexanoate.
What is the SMILES notation for ethyl 5-methyl-2-methylidenehexanoate?
The canonical SMILES for ethyl 5-methyl-2-methylidenehexanoate is C=C(CCC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 5-methyl-2-methylidenehexanoate?
The InChIKey is NPCIDNYGYSVMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-5-12-10(11)9(4)7-6-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-methylidenehexanoate?
ethyl 5-methyl-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 ethyl 5-methyl-2-methylidenehexanoate is sourced from PubChem (CID 125472152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).