methyl (2E,4E)-hepta-2,4-dienoate

C8H12O2 — CID 5370266

IUPACmethyl (2E,4E)-hepta-2,4-dienoate
SMILESCC/C=C/C=C/C(=O)OC
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChIKeyGCYDJSKTCBITBG-YTXTXJHMSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds3

About methyl (2E,4E)-hepta-2,4-dienoate

methyl (2E,4E)-hepta-2,4-dienoate (PubChem CID 5370266) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl (2E,4E)-hepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-hepta-2,4-dienoate
PubChem CID5370266
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl (2E,4E)-hepta-2,4-dienoate
SMILESCC/C=C/C=C/C(=O)OC
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h4-7H,3H2,1-2H3/b5-4+,7-6+
InChIKeyGCYDJSKTCBITBG-YTXTXJHMSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,4-decadienoate, (2E,4Z)-
CID 5281162
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
Allyl sorbate
CID 6435833
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl-2-butenoate, (2E,3Z)-
CID 16220110
Methyl oct-2-enoate
CID 5364532
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
2,4-Decadienoic acid, ethyl ester, (2E,4E)-
CID 5371455
Methyl 2-hexenoate
CID 61310
Methyl 2-hexenoate, (2E)-
CID 5364409
Propyl 2,4-decadienoate, (2E,4E)-
CID 5362592

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-hepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-hepta-2,4-dienoate (CID 5370266) is methyl (2E,4E)-hepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-hepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-hepta-2,4-dienoate is CC/C=C/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4E)-hepta-2,4-dienoate?
The InChIKey is GCYDJSKTCBITBG-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h4-7H,3H2,1-2H3/b5-4+,7-6+.
What are the key properties of methyl (2E,4E)-hepta-2,4-dienoate?
methyl (2E,4E)-hepta-2,4-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,4E)-hepta-2,4-dienoate is sourced from PubChem (CID 5370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).