2-methylbut-3-enal;2-methylprop-2-en-1-ol

C9H16O2 — CID 88783998

IUPAC2-methylbut-3-enal;2-methylprop-2-en-1-ol
SMILESC=C(C)CO.C=CC(C)C=O
InChIInChI=1S/C5H8O.C4H8O/c1-3-5(2)4-6;1-4(2)3-5/h3-5H,1H2,2H3;5H,1,3H2,2H3
InChIKeyKCRIAXKJBKENKA-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.56
Rot. Bonds3

About 2-methylbut-3-enal;2-methylprop-2-en-1-ol

2-methylbut-3-enal;2-methylprop-2-en-1-ol (PubChem CID 88783998) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-methylbut-3-enal;2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name2-methylbut-3-enal;2-methylprop-2-en-1-ol
PubChem CID88783998
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-methylbut-3-enal;2-methylprop-2-en-1-ol
SMILESC=C(C)CO.C=CC(C)C=O
InChIInChI=1S/C5H8O.C4H8O/c1-3-5(2)4-6;1-4(2)3-5/h3-5H,1H2,2H3;5H,1,3H2,2H3
InChIKeyKCRIAXKJBKENKA-UHFFFAOYSA-N
XLogP1.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
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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Related Compounds

2-methylprop-2-en-1-ol;zirconium
CID 88651592
2,6-dimethylocta-1,4,7-triene
CID 71437037
acetic acid;11-methyltrideca-9,12-dien-1-ol
CID 71404204
ethane;3-methylpenta-1,4-diene
CID 144868161
ethanol;2-ethylbut-3-enal
CID 87214111
acetic acid;formic acid;3-methylpentane-1,5-diol
CID 87753829
butane;(4Z)-3,7-dimethylocta-1,4,6-triene;ethane
CID 143356307
2,5-dimethylhept-6-enal
CID 88788284
2-methylprop-2-en-1-ol;oxirane
CID 87800539
ethanol;2-methylprop-2-enal
CID 88639201
N-but-3-en-2-ylhydroxylamine
CID 18467379
2-methoxy-4-methylpent-4-enal
CID 15128224

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-enal;2-methylprop-2-en-1-ol?
The IUPAC name of 2-methylbut-3-enal;2-methylprop-2-en-1-ol (CID 88783998) is 2-methylbut-3-enal;2-methylprop-2-en-1-ol.
What is the SMILES notation for 2-methylbut-3-enal;2-methylprop-2-en-1-ol?
The canonical SMILES for 2-methylbut-3-enal;2-methylprop-2-en-1-ol is C=C(C)CO.C=CC(C)C=O.
What is the InChIKey of 2-methylbut-3-enal;2-methylprop-2-en-1-ol?
The InChIKey is KCRIAXKJBKENKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O.C4H8O/c1-3-5(2)4-6;1-4(2)3-5/h3-5H,1H2,2H3;5H,1,3H2,2H3.
What are the key properties of 2-methylbut-3-enal;2-methylprop-2-en-1-ol?
2-methylbut-3-enal;2-methylprop-2-en-1-ol has a molecular weight of 156.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-enal;2-methylprop-2-en-1-ol is sourced from PubChem (CID 88783998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).