3-butoxy-2-methylprop-2-enal

C8H14O2 — CID 54184409

IUPAC3-butoxy-2-methylprop-2-enal
SMILESCCCCOC=C(C)C=O
InChIInChI=1S/C8H14O2/c1-3-4-5-10-7-8(2)6-9/h6-7H,3-5H2,1-2H3
InChIKeyPECAOWGRSSMGFU-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.91
Rot. Bonds5

About 3-butoxy-2-methylprop-2-enal

3-butoxy-2-methylprop-2-enal (PubChem CID 54184409) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-butoxy-2-methylprop-2-enal.

Molecular Properties

Compound Name3-butoxy-2-methylprop-2-enal
PubChem CID54184409
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-butoxy-2-methylprop-2-enal
SMILESCCCCOC=C(C)C=O
InChIInChI=1S/C8H14O2/c1-3-4-5-10-7-8(2)6-9/h6-7H,3-5H2,1-2H3
InChIKeyPECAOWGRSSMGFU-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.91
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxy-2-methylacrylaldehyde
CID 3084868
3-Ethoxy-2-methyl-2-propenal
CID 559198
(2Z)-3-ethoxy-2-methylacrylaldehyde
CID 12278948
[(E)-2-methyl-3-oxoprop-1-enyl] acetate
CID 11194341
3-Methoxy-2-methyl-2-propenal
CID 53672079
2-(Ethoxymethylene)butanal
CID 53829588
2-Methyl-3-propoxypropenal
CID 53856792
2-Methyl-3-(2-methylprop-2-enoxy)prop-2-enal
CID 54187265
(Z)-3-ethoxy-2-methanidylprop-2-enal;rubidium(1+)
CID 59975592
(E)-2-(Ethoxymethylene)butanal
CID 73553679
(2-Methyl-3-oxoprop-1-enyl) acetate
CID 85431211
CID 87211769
CID 87211769

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-methylprop-2-enal?
The IUPAC name of 3-butoxy-2-methylprop-2-enal (CID 54184409) is 3-butoxy-2-methylprop-2-enal.
What is the SMILES notation for 3-butoxy-2-methylprop-2-enal?
The canonical SMILES for 3-butoxy-2-methylprop-2-enal is CCCCOC=C(C)C=O.
What is the InChIKey of 3-butoxy-2-methylprop-2-enal?
The InChIKey is PECAOWGRSSMGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-10-7-8(2)6-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-butoxy-2-methylprop-2-enal?
3-butoxy-2-methylprop-2-enal has a molecular weight of 142.20 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-methylprop-2-enal is sourced from PubChem (CID 54184409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).