methyl 2-ethenylideneoctanoate

C11H18O2 — CID 13040308

IUPACmethyl 2-ethenylideneoctanoate
SMILESC=C=C(CCCCCC)C(=O)OC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h2,4,6-9H2,1,3H3
InChIKeyAMLUPBYMSKRTNN-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-ethenylideneoctanoate

methyl 2-ethenylideneoctanoate (PubChem CID 13040308) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2-ethenylideneoctanoate.

Molecular Properties

Compound Namemethyl 2-ethenylideneoctanoate
PubChem CID13040308
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2-ethenylideneoctanoate
SMILESC=C=C(CCCCCC)C(=O)OC
InChIInChI=1S/C11H18O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h2,4,6-9H2,1,3H3
InChIKeyAMLUPBYMSKRTNN-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenylideneoctanoate?
The IUPAC name of methyl 2-ethenylideneoctanoate (CID 13040308) is methyl 2-ethenylideneoctanoate.
What is the SMILES notation for methyl 2-ethenylideneoctanoate?
The canonical SMILES for methyl 2-ethenylideneoctanoate is C=C=C(CCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-ethenylideneoctanoate?
The InChIKey is AMLUPBYMSKRTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-6-7-8-9-10(5-2)11(12)13-3/h2,4,6-9H2,1,3H3.
What are the key properties of methyl 2-ethenylideneoctanoate?
methyl 2-ethenylideneoctanoate has a molecular weight of 182.26 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenylideneoctanoate is sourced from PubChem (CID 13040308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).