methyl 4-formylhex-4-enoate

C8H12O3 — CID 85381405

IUPACmethyl 4-formylhex-4-enoate
SMILESCC=C(C=O)CCC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-7(6-9)4-5-8(10)11-2/h3,6H,4-5H2,1-2H3
InChIKeyUPPVFNANQIJRIJ-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.08
Rot. Bonds4

About methyl 4-formylhex-4-enoate

methyl 4-formylhex-4-enoate (PubChem CID 85381405) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl 4-formylhex-4-enoate.

Molecular Properties

Compound Namemethyl 4-formylhex-4-enoate
PubChem CID85381405
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl 4-formylhex-4-enoate
SMILESCC=C(C=O)CCC(=O)OC
InChIInChI=1S/C8H12O3/c1-3-7(6-9)4-5-8(10)11-2/h3,6H,4-5H2,1-2H3
InChIKeyUPPVFNANQIJRIJ-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 4-formylhex-4-enoate?
The IUPAC name of methyl 4-formylhex-4-enoate (CID 85381405) is methyl 4-formylhex-4-enoate.
What is the SMILES notation for methyl 4-formylhex-4-enoate?
The canonical SMILES for methyl 4-formylhex-4-enoate is CC=C(C=O)CCC(=O)OC.
What is the InChIKey of methyl 4-formylhex-4-enoate?
The InChIKey is UPPVFNANQIJRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7(6-9)4-5-8(10)11-2/h3,6H,4-5H2,1-2H3.
What are the key properties of methyl 4-formylhex-4-enoate?
methyl 4-formylhex-4-enoate has a molecular weight of 156.18 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formylhex-4-enoate is sourced from PubChem (CID 85381405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).