methyl (4E)-5-methylhepta-4,6-dienoate

C9H14O2 — CID 11116268

IUPACmethyl (4E)-5-methylhepta-4,6-dienoate
SMILESC=C/C(C)=C/CCC(=O)OC
InChIInChI=1S/C9H14O2/c1-4-8(2)6-5-7-9(10)11-3/h4,6H,1,5,7H2,2-3H3/b8-6+
InChIKeyDIDVPYYJWVBSOD-SOFGYWHQSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About methyl (4E)-5-methylhepta-4,6-dienoate

methyl (4E)-5-methylhepta-4,6-dienoate (PubChem CID 11116268) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl (4E)-5-methylhepta-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4E)-5-methylhepta-4,6-dienoate
PubChem CID11116268
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl (4E)-5-methylhepta-4,6-dienoate
SMILESC=C/C(C)=C/CCC(=O)OC
InChIInChI=1S/C9H14O2/c1-4-8(2)6-5-7-9(10)11-3/h4,6H,1,5,7H2,2-3H3/b8-6+
InChIKeyDIDVPYYJWVBSOD-SOFGYWHQSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4E)-5-methylhepta-4,6-dienoate?
The IUPAC name of methyl (4E)-5-methylhepta-4,6-dienoate (CID 11116268) is methyl (4E)-5-methylhepta-4,6-dienoate.
What is the SMILES notation for methyl (4E)-5-methylhepta-4,6-dienoate?
The canonical SMILES for methyl (4E)-5-methylhepta-4,6-dienoate is C=C/C(C)=C/CCC(=O)OC.
What is the InChIKey of methyl (4E)-5-methylhepta-4,6-dienoate?
The InChIKey is DIDVPYYJWVBSOD-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-8(2)6-5-7-9(10)11-3/h4,6H,1,5,7H2,2-3H3/b8-6+.
What are the key properties of methyl (4E)-5-methylhepta-4,6-dienoate?
methyl (4E)-5-methylhepta-4,6-dienoate has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-5-methylhepta-4,6-dienoate is sourced from PubChem (CID 11116268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).