ethyl 2-methylidenehexanoate

C9H16O2 — CID 3014221

IUPACethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-6-7-8(3)9(10)11-5-2/h3-7H2,1-2H3
InChIKeyILUCPNVXZDZFIT-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds5

About ethyl 2-methylidenehexanoate

ethyl 2-methylidenehexanoate (PubChem CID 3014221) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethyl 2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 2-methylidenehexanoate
PubChem CID3014221
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCC
InChIInChI=1S/C9H16O2/c1-4-6-7-8(3)9(10)11-5-2/h3-7H2,1-2H3
InChIKeyILUCPNVXZDZFIT-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
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 2-methylidenehexanoate?
The IUPAC name of ethyl 2-methylidenehexanoate (CID 3014221) is ethyl 2-methylidenehexanoate.
What is the SMILES notation for ethyl 2-methylidenehexanoate?
The canonical SMILES for ethyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenehexanoate?
The InChIKey is ILUCPNVXZDZFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-8(3)9(10)11-5-2/h3-7H2,1-2H3.
What are the key properties of ethyl 2-methylidenehexanoate?
ethyl 2-methylidenehexanoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenehexanoate is sourced from PubChem (CID 3014221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).