methyl (2E,5E)-hepta-2,5-dienoate

C8H12O2 — CID 6393835

IUPACmethyl (2E,5E)-hepta-2,5-dienoate
SMILESC/C=C/C/C=C/C(=O)OC
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
InChIKeyAEKZTVSCWKESCZ-FZWLCVONSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About methyl (2E,5E)-hepta-2,5-dienoate

methyl (2E,5E)-hepta-2,5-dienoate (PubChem CID 6393835) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl (2E,5E)-hepta-2,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,5E)-hepta-2,5-dienoate
PubChem CID6393835
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl (2E,5E)-hepta-2,5-dienoate
SMILESC/C=C/C/C=C/C(=O)OC
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
InChIKeyAEKZTVSCWKESCZ-FZWLCVONSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,5E)-hepta-2,5-dienoate?
The IUPAC name of methyl (2E,5E)-hepta-2,5-dienoate (CID 6393835) is methyl (2E,5E)-hepta-2,5-dienoate.
What is the SMILES notation for methyl (2E,5E)-hepta-2,5-dienoate?
The canonical SMILES for methyl (2E,5E)-hepta-2,5-dienoate is C/C=C/C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,5E)-hepta-2,5-dienoate?
The InChIKey is AEKZTVSCWKESCZ-FZWLCVONSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+.
What are the key properties of methyl (2E,5E)-hepta-2,5-dienoate?
methyl (2E,5E)-hepta-2,5-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5E)-hepta-2,5-dienoate is sourced from PubChem (CID 6393835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).