ethyl 2-methylidenenonanoate

C12H22O2 — CID 10703126

IUPACethyl 2-methylidenenonanoate
SMILESC=C(CCCCCCC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-11(3)12(13)14-5-2/h3-10H2,1-2H3
InChIKeyAHWAWEAYXZTMMN-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.47
Rot. Bonds8

About ethyl 2-methylidenenonanoate

ethyl 2-methylidenenonanoate (PubChem CID 10703126) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 2-methylidenenonanoate.

Molecular Properties

Compound Nameethyl 2-methylidenenonanoate
PubChem CID10703126
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 2-methylidenenonanoate
SMILESC=C(CCCCCCC)C(=O)OCC
InChIInChI=1S/C12H22O2/c1-4-6-7-8-9-10-11(3)12(13)14-5-2/h3-10H2,1-2H3
InChIKeyAHWAWEAYXZTMMN-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.47
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 ethyl 2-methylidenenonanoate?
The IUPAC name of ethyl 2-methylidenenonanoate (CID 10703126) is ethyl 2-methylidenenonanoate.
What is the SMILES notation for ethyl 2-methylidenenonanoate?
The canonical SMILES for ethyl 2-methylidenenonanoate is C=C(CCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidenenonanoate?
The InChIKey is AHWAWEAYXZTMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-6-7-8-9-10-11(3)12(13)14-5-2/h3-10H2,1-2H3.
What are the key properties of ethyl 2-methylidenenonanoate?
ethyl 2-methylidenenonanoate has a molecular weight of 198.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidenenonanoate is sourced from PubChem (CID 10703126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).