4-(2-methylprop-2-enoxy)but-2-enal

C8H12O2 — CID 85176253

IUPAC4-(2-methylprop-2-enoxy)but-2-enal
SMILESC=C(C)COCC=CC=O
InChIInChI=1S/C8H12O2/c1-8(2)7-10-6-4-3-5-9/h3-5H,1,6-7H2,2H3
InChIKeySWBPJGRRCYJTPH-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.33
Rot. Bonds5

About 4-(2-methylprop-2-enoxy)but-2-enal

4-(2-methylprop-2-enoxy)but-2-enal (PubChem CID 85176253) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoxy)but-2-enal.

Molecular Properties

Compound Name4-(2-methylprop-2-enoxy)but-2-enal
PubChem CID85176253
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name4-(2-methylprop-2-enoxy)but-2-enal
SMILESC=C(C)COCC=CC=O
InChIInChI=1S/C8H12O2/c1-8(2)7-10-6-4-3-5-9/h3-5H,1,6-7H2,2H3
InChIKeySWBPJGRRCYJTPH-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(2-methylprop-2-enoxy)prop-1-enyl]cyclopropane
CID 102186317
6-methylhepta-2,6-dienal
CID 54465037
2-methyl-3-(2-methylprop-2-enoxymethoxy)prop-1-ene
CID 10942706
3-ethoxy-2-methylprop-1-ene;ethyl prop-2-enoate;formaldehyde
CID 161479464
2-methylprop-2-enoxymethyl prop-2-enoate
CID 140613206
4-oxobut-2-enyl 3-oxobutanoate
CID 174572050
(E)-4-prop-2-ynoxybut-2-enal
CID 10582782
4-oxobut-2-enyl formate
CID 175038246
2-methylprop-2-enoxymethylsilane
CID 173027266
(E)-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoic acid
CID 103268614
[2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoyl] 2,2-dimethyl-3-(2-methylprop-2-enoxy)propanoate
CID 88827992
2-(2-hydroxyethoxy)ethanol;2-methyl-3-(2-methylprop-2-enoxy)prop-1-ene
CID 22133408

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoxy)but-2-enal?
The IUPAC name of 4-(2-methylprop-2-enoxy)but-2-enal (CID 85176253) is 4-(2-methylprop-2-enoxy)but-2-enal.
What is the SMILES notation for 4-(2-methylprop-2-enoxy)but-2-enal?
The canonical SMILES for 4-(2-methylprop-2-enoxy)but-2-enal is C=C(C)COCC=CC=O.
What is the InChIKey of 4-(2-methylprop-2-enoxy)but-2-enal?
The InChIKey is SWBPJGRRCYJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)7-10-6-4-3-5-9/h3-5H,1,6-7H2,2H3.
What are the key properties of 4-(2-methylprop-2-enoxy)but-2-enal?
4-(2-methylprop-2-enoxy)but-2-enal has a molecular weight of 140.18 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoxy)but-2-enal is sourced from PubChem (CID 85176253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).