2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal

C8H12O2 — CID 54187265

IUPAC2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal
SMILESC=C(C)COC=C(C)C=O
InChIInChI=1S/C8H12O2/c1-7(2)5-10-6-8(3)4-9/h4,6H,1,5H2,2-3H3
InChIKeyPFYDOHRMVCONQG-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds4

About 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal

2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal (PubChem CID 54187265) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal
PubChem CID54187265
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal
SMILESC=C(C)COC=C(C)C=O
InChIInChI=1S/C8H12O2/c1-7(2)5-10-6-8(3)4-9/h4,6H,1,5H2,2-3H3
InChIKeyPFYDOHRMVCONQG-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal?
The IUPAC name of 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal (CID 54187265) is 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal?
The canonical SMILES for 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal is C=C(C)COC=C(C)C=O.
What is the InChIKey of 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal?
The InChIKey is PFYDOHRMVCONQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2)5-10-6-8(3)4-9/h4,6H,1,5H2,2-3H3.
What are the key properties of 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal?
2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal has a molecular weight of 140.18 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylprop-2-enoxy)prop-2-enal is sourced from PubChem (CID 54187265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).