methyl 2-formylpent-4-enoate

C7H10O3 — CID 130024632

IUPACmethyl 2-formylpent-4-enoate
SMILESC=CCC(C=O)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-4-6(5-8)7(9)10-2/h3,5-6H,1,4H2,2H3
InChIKeyUMQQNVRUEQPCLX-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.55
Rot. Bonds4

About methyl 2-formylpent-4-enoate

methyl 2-formylpent-4-enoate (PubChem CID 130024632) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is methyl 2-formylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-formylpent-4-enoate
PubChem CID130024632
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Namemethyl 2-formylpent-4-enoate
SMILESC=CCC(C=O)C(=O)OC
InChIInChI=1S/C7H10O3/c1-3-4-6(5-8)7(9)10-2/h3,5-6H,1,4H2,2H3
InChIKeyUMQQNVRUEQPCLX-UHFFFAOYSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formylpent-4-enoate?
The IUPAC name of methyl 2-formylpent-4-enoate (CID 130024632) is methyl 2-formylpent-4-enoate.
What is the SMILES notation for methyl 2-formylpent-4-enoate?
The canonical SMILES for methyl 2-formylpent-4-enoate is C=CCC(C=O)C(=O)OC.
What is the InChIKey of methyl 2-formylpent-4-enoate?
The InChIKey is UMQQNVRUEQPCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-3-4-6(5-8)7(9)10-2/h3,5-6H,1,4H2,2H3.
What are the key properties of methyl 2-formylpent-4-enoate?
methyl 2-formylpent-4-enoate has a molecular weight of 142.15 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formylpent-4-enoate is sourced from PubChem (CID 130024632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).