ethyl (E)-7-methylnon-4-enoate

C12H22O2 — CID 164576919

IUPACethyl (E)-7-methylnon-4-enoate
SMILESCCOC(=O)CC/C=C/CC(C)CC
InChIInChI=1S/C12H22O2/c1-4-11(3)9-7-6-8-10-12(13)14-5-2/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyWXSUUXNMRVJUGI-VOTSOKGWSA-N
MW198.31 g/mol
LogP3.32
Rot. Bonds7

About ethyl (E)-7-methylnon-4-enoate

ethyl (E)-7-methylnon-4-enoate (PubChem CID 164576919) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl (E)-7-methylnon-4-enoate.

Molecular Properties

Compound Nameethyl (E)-7-methylnon-4-enoate
PubChem CID164576919
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl (E)-7-methylnon-4-enoate
SMILESCCOC(=O)CC/C=C/CC(C)CC
InChIInChI=1S/C12H22O2/c1-4-11(3)9-7-6-8-10-12(13)14-5-2/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyWXSUUXNMRVJUGI-VOTSOKGWSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-methylnon-4-enoate?
The IUPAC name of ethyl (E)-7-methylnon-4-enoate (CID 164576919) is ethyl (E)-7-methylnon-4-enoate.
What is the SMILES notation for ethyl (E)-7-methylnon-4-enoate?
The canonical SMILES for ethyl (E)-7-methylnon-4-enoate is CCOC(=O)CC/C=C/CC(C)CC.
What is the InChIKey of ethyl (E)-7-methylnon-4-enoate?
The InChIKey is WXSUUXNMRVJUGI-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-11(3)9-7-6-8-10-12(13)14-5-2/h6-7,11H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of ethyl (E)-7-methylnon-4-enoate?
ethyl (E)-7-methylnon-4-enoate has a molecular weight of 198.31 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-methylnon-4-enoate is sourced from PubChem (CID 164576919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).