methyl hexa-2,5-dienoate

C7H10O2 — CID 548845

IUPACmethyl hexa-2,5-dienoate
SMILESC=CCC=CC(=O)OC
InChIInChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3,5-6H,1,4H2,2H3
InChIKeyODLGSRPFJDMGNW-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds3

About methyl hexa-2,5-dienoate

methyl hexa-2,5-dienoate (PubChem CID 548845) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is methyl hexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl hexa-2,5-dienoate
PubChem CID548845
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namemethyl hexa-2,5-dienoate
SMILESC=CCC=CC(=O)OC
InChIInChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3,5-6H,1,4H2,2H3
InChIKeyODLGSRPFJDMGNW-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
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 hexa-2,5-dienoate?
The IUPAC name of methyl hexa-2,5-dienoate (CID 548845) is methyl hexa-2,5-dienoate.
What is the SMILES notation for methyl hexa-2,5-dienoate?
The canonical SMILES for methyl hexa-2,5-dienoate is C=CCC=CC(=O)OC.
What is the InChIKey of methyl hexa-2,5-dienoate?
The InChIKey is ODLGSRPFJDMGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3,5-6H,1,4H2,2H3.
What are the key properties of methyl hexa-2,5-dienoate?
methyl hexa-2,5-dienoate has a molecular weight of 126.15 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hexa-2,5-dienoate is sourced from PubChem (CID 548845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).