(E)-5,5-dimethoxypent-2-enal

C7H12O3 — CID 10931555

IUPAC(E)-5,5-dimethoxypent-2-enal
SMILESCOC(C/C=C/C=O)OC
InChIInChI=1S/C7H12O3/c1-9-7(10-2)5-3-4-6-8/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyNOKZLXQUOVATPC-ONEGZZNKSA-N
MW144.17 g/mol
LogP0.75
Rot. Bonds5

About (E)-5,5-dimethoxypent-2-enal

(E)-5,5-dimethoxypent-2-enal (PubChem CID 10931555) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (E)-5,5-dimethoxypent-2-enal.

Molecular Properties

Compound Name(E)-5,5-dimethoxypent-2-enal
PubChem CID10931555
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(E)-5,5-dimethoxypent-2-enal
SMILESCOC(C/C=C/C=O)OC
InChIInChI=1S/C7H12O3/c1-9-7(10-2)5-3-4-6-8/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeyNOKZLXQUOVATPC-ONEGZZNKSA-N
XLogP0.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethoxypent-2-enal?
The IUPAC name of (E)-5,5-dimethoxypent-2-enal (CID 10931555) is (E)-5,5-dimethoxypent-2-enal.
What is the SMILES notation for (E)-5,5-dimethoxypent-2-enal?
The canonical SMILES for (E)-5,5-dimethoxypent-2-enal is COC(C/C=C/C=O)OC.
What is the InChIKey of (E)-5,5-dimethoxypent-2-enal?
The InChIKey is NOKZLXQUOVATPC-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12O3/c1-9-7(10-2)5-3-4-6-8/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of (E)-5,5-dimethoxypent-2-enal?
(E)-5,5-dimethoxypent-2-enal has a molecular weight of 144.17 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethoxypent-2-enal is sourced from PubChem (CID 10931555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).