propan-2-yl (E)-7-methylnon-4-enoate

C13H24O2 — CID 164576926

IUPACpropan-2-yl (E)-7-methylnon-4-enoate
SMILESCCC(C)C/C=C/CCC(=O)OC(C)C
InChIInChI=1S/C13H24O2/c1-5-12(4)9-7-6-8-10-13(14)15-11(2)3/h6-7,11-12H,5,8-10H2,1-4H3/b7-6+
InChIKeyLENNYCOKHDKCQF-VOTSOKGWSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds7

About propan-2-yl (E)-7-methylnon-4-enoate

propan-2-yl (E)-7-methylnon-4-enoate (PubChem CID 164576926) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is propan-2-yl (E)-7-methylnon-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-7-methylnon-4-enoate
PubChem CID164576926
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Namepropan-2-yl (E)-7-methylnon-4-enoate
SMILESCCC(C)C/C=C/CCC(=O)OC(C)C
InChIInChI=1S/C13H24O2/c1-5-12(4)9-7-6-8-10-13(14)15-11(2)3/h6-7,11-12H,5,8-10H2,1-4H3/b7-6+
InChIKeyLENNYCOKHDKCQF-VOTSOKGWSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
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 propan-2-yl (E)-7-methylnon-4-enoate?
The IUPAC name of propan-2-yl (E)-7-methylnon-4-enoate (CID 164576926) is propan-2-yl (E)-7-methylnon-4-enoate.
What is the SMILES notation for propan-2-yl (E)-7-methylnon-4-enoate?
The canonical SMILES for propan-2-yl (E)-7-methylnon-4-enoate is CCC(C)C/C=C/CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-7-methylnon-4-enoate?
The InChIKey is LENNYCOKHDKCQF-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-12(4)9-7-6-8-10-13(14)15-11(2)3/h6-7,11-12H,5,8-10H2,1-4H3/b7-6+.
What are the key properties of propan-2-yl (E)-7-methylnon-4-enoate?
propan-2-yl (E)-7-methylnon-4-enoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-7-methylnon-4-enoate is sourced from PubChem (CID 164576926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).