2-methoxy-2-methylpent-4-enal

C7H12O2 — CID 13201953

IUPAC2-methoxy-2-methylpent-4-enal
SMILESC=CCC(C)(C=O)OC
InChIInChI=1S/C7H12O2/c1-4-5-7(2,6-8)9-3/h4,6H,1,5H2,2-3H3
InChIKeyBVXAFTQHYKDKLK-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds4

About 2-methoxy-2-methylpent-4-enal

2-methoxy-2-methylpent-4-enal (PubChem CID 13201953) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-methoxy-2-methylpent-4-enal.

Molecular Properties

Compound Name2-methoxy-2-methylpent-4-enal
PubChem CID13201953
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-methoxy-2-methylpent-4-enal
SMILESC=CCC(C)(C=O)OC
InChIInChI=1S/C7H12O2/c1-4-5-7(2,6-8)9-3/h4,6H,1,5H2,2-3H3
InChIKeyBVXAFTQHYKDKLK-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methylpent-4-enal?
The IUPAC name of 2-methoxy-2-methylpent-4-enal (CID 13201953) is 2-methoxy-2-methylpent-4-enal.
What is the SMILES notation for 2-methoxy-2-methylpent-4-enal?
The canonical SMILES for 2-methoxy-2-methylpent-4-enal is C=CCC(C)(C=O)OC.
What is the InChIKey of 2-methoxy-2-methylpent-4-enal?
The InChIKey is BVXAFTQHYKDKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5-7(2,6-8)9-3/h4,6H,1,5H2,2-3H3.
What are the key properties of 2-methoxy-2-methylpent-4-enal?
2-methoxy-2-methylpent-4-enal has a molecular weight of 128.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methylpent-4-enal is sourced from PubChem (CID 13201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).