ethyl (3E,5Z)-3-methylhepta-3,5-dienoate

C10H16O2 — CID 59963772

IUPACethyl (3E,5Z)-3-methylhepta-3,5-dienoate
SMILESC/C=C\C=C(/C)CC(=O)OCC
InChIInChI=1S/C10H16O2/c1-4-6-7-9(3)8-10(11)12-5-2/h4,6-7H,5,8H2,1-3H3/b6-4-,9-7+
InChIKeyALBWXRAARKSTBD-UNQQQNFISA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds4

About ethyl (3E,5Z)-3-methylhepta-3,5-dienoate

ethyl (3E,5Z)-3-methylhepta-3,5-dienoate (PubChem CID 59963772) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is ethyl (3E,5Z)-3-methylhepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3E,5Z)-3-methylhepta-3,5-dienoate
PubChem CID59963772
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Nameethyl (3E,5Z)-3-methylhepta-3,5-dienoate
SMILESC/C=C\C=C(/C)CC(=O)OCC
InChIInChI=1S/C10H16O2/c1-4-6-7-9(3)8-10(11)12-5-2/h4,6-7H,5,8H2,1-3H3/b6-4-,9-7+
InChIKeyALBWXRAARKSTBD-UNQQQNFISA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,5Z)-3-methylhepta-3,5-dienoate?
The IUPAC name of ethyl (3E,5Z)-3-methylhepta-3,5-dienoate (CID 59963772) is ethyl (3E,5Z)-3-methylhepta-3,5-dienoate.
What is the SMILES notation for ethyl (3E,5Z)-3-methylhepta-3,5-dienoate?
The canonical SMILES for ethyl (3E,5Z)-3-methylhepta-3,5-dienoate is C/C=C\C=C(/C)CC(=O)OCC.
What is the InChIKey of ethyl (3E,5Z)-3-methylhepta-3,5-dienoate?
The InChIKey is ALBWXRAARKSTBD-UNQQQNFISA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-7-9(3)8-10(11)12-5-2/h4,6-7H,5,8H2,1-3H3/b6-4-,9-7+.
What are the key properties of ethyl (3E,5Z)-3-methylhepta-3,5-dienoate?
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,5Z)-3-methylhepta-3,5-dienoate is sourced from PubChem (CID 59963772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).