4-methyl-3-prop-1-en-2-ylpent-3-enal

C9H14O — CID 11355515

IUPAC4-methyl-3-prop-1-en-2-ylpent-3-enal
SMILESC=C(C)C(CC=O)=C(C)C
InChIInChI=1S/C9H14O/c1-7(2)9(5-6-10)8(3)4/h6H,1,5H2,2-4H3
InChIKeyBCQKSRIIMQZGTF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.49
Rot. Bonds3

About 4-methyl-3-prop-1-en-2-ylpent-3-enal

4-methyl-3-prop-1-en-2-ylpent-3-enal (PubChem CID 11355515) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 4-methyl-3-prop-1-en-2-ylpent-3-enal.

Molecular Properties

Compound Name4-methyl-3-prop-1-en-2-ylpent-3-enal
PubChem CID11355515
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name4-methyl-3-prop-1-en-2-ylpent-3-enal
SMILESC=C(C)C(CC=O)=C(C)C
InChIInChI=1S/C9H14O/c1-7(2)9(5-6-10)8(3)4/h6H,1,5H2,2-4H3
InChIKeyBCQKSRIIMQZGTF-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methylidene-4-propan-2-ylideneheptanal
CID 12585701
bis(2-methylprop-2-enoic acid);propanedial
CID 160578707
λ2-plumbane;3-oxobutanal
CID 173391243
CID 59059007
CID 59059007
chromium;3-oxobutanal
CID 174605228
7-methyl-3-methylideneoct-7-enal
CID 21130789
3,4-dioxohexanedial
CID 123634764
2-methyl(113C)prop-2-enal
CID 71749931
(3E)-6-hydroxy-3,7-dimethylocta-3,7-dienal
CID 123615369
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950
3-ethyl-4-prop-1-en-2-ylhepta-1,3,6-triene
CID 141197740
ethanol;2-methylprop-2-enal
CID 88639201

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-1-en-2-ylpent-3-enal?
The IUPAC name of 4-methyl-3-prop-1-en-2-ylpent-3-enal (CID 11355515) is 4-methyl-3-prop-1-en-2-ylpent-3-enal.
What is the SMILES notation for 4-methyl-3-prop-1-en-2-ylpent-3-enal?
The canonical SMILES for 4-methyl-3-prop-1-en-2-ylpent-3-enal is C=C(C)C(CC=O)=C(C)C.
What is the InChIKey of 4-methyl-3-prop-1-en-2-ylpent-3-enal?
The InChIKey is BCQKSRIIMQZGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)9(5-6-10)8(3)4/h6H,1,5H2,2-4H3.
What are the key properties of 4-methyl-3-prop-1-en-2-ylpent-3-enal?
4-methyl-3-prop-1-en-2-ylpent-3-enal has a molecular weight of 138.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-1-en-2-ylpent-3-enal is sourced from PubChem (CID 11355515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).