methyl (5E)-2-propanoylocta-5,7-dienoate

C12H18O3 — CID 10375824

IUPACmethyl (5E)-2-propanoylocta-5,7-dienoate
SMILESC=C/C=C/CCC(C(=O)CC)C(=O)OC
InChIInChI=1S/C12H18O3/c1-4-6-7-8-9-10(11(13)5-2)12(14)15-3/h4,6-7,10H,1,5,8-9H2,2-3H3/b7-6+
InChIKeyKCMDDKMEDHCAAH-VOTSOKGWSA-N
MW210.27 g/mol
LogP2.28
Rot. Bonds7

About methyl (5E)-2-propanoylocta-5,7-dienoate

methyl (5E)-2-propanoylocta-5,7-dienoate (PubChem CID 10375824) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (5E)-2-propanoylocta-5,7-dienoate.

Molecular Properties

Compound Namemethyl (5E)-2-propanoylocta-5,7-dienoate
PubChem CID10375824
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (5E)-2-propanoylocta-5,7-dienoate
SMILESC=C/C=C/CCC(C(=O)CC)C(=O)OC
InChIInChI=1S/C12H18O3/c1-4-6-7-8-9-10(11(13)5-2)12(14)15-3/h4,6-7,10H,1,5,8-9H2,2-3H3/b7-6+
InChIKeyKCMDDKMEDHCAAH-VOTSOKGWSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-2-propanoylocta-5,7-dienoate?
The IUPAC name of methyl (5E)-2-propanoylocta-5,7-dienoate (CID 10375824) is methyl (5E)-2-propanoylocta-5,7-dienoate.
What is the SMILES notation for methyl (5E)-2-propanoylocta-5,7-dienoate?
The canonical SMILES for methyl (5E)-2-propanoylocta-5,7-dienoate is C=C/C=C/CCC(C(=O)CC)C(=O)OC.
What is the InChIKey of methyl (5E)-2-propanoylocta-5,7-dienoate?
The InChIKey is KCMDDKMEDHCAAH-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-6-7-8-9-10(11(13)5-2)12(14)15-3/h4,6-7,10H,1,5,8-9H2,2-3H3/b7-6+.
What are the key properties of methyl (5E)-2-propanoylocta-5,7-dienoate?
methyl (5E)-2-propanoylocta-5,7-dienoate has a molecular weight of 210.27 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-2-propanoylocta-5,7-dienoate is sourced from PubChem (CID 10375824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).