2-(3-methylbut-2-enyl)butanedial

C9H14O2 — CID 88557096

IUPAC2-(3-methylbut-2-enyl)butanedial
SMILESCC(C)=CCC(C=O)CC=O
InChIInChI=1S/C9H14O2/c1-8(2)3-4-9(7-11)5-6-10/h3,6-7,9H,4-5H2,1-2H3
InChIKeyLKOYOVSPNUJSFM-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.75
Rot. Bonds5

About 2-(3-methylbut-2-enyl)butanedial

2-(3-methylbut-2-enyl)butanedial (PubChem CID 88557096) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)butanedial.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)butanedial
PubChem CID88557096
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name2-(3-methylbut-2-enyl)butanedial
SMILESCC(C)=CCC(C=O)CC=O
InChIInChI=1S/C9H14O2/c1-8(2)3-4-9(7-11)5-6-10/h3,6-7,9H,4-5H2,1-2H3
InChIKeyLKOYOVSPNUJSFM-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.75
H-Bond Donors ≤ 50
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

5-methyl-2-propylhex-4-enal
CID 12923922
(4S)-3,4,7-trimethyloct-6-enal
CID 89108155
(2S)-2-benzyl-5-methylhex-4-enal
CID 11424225
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
2-chloro-5-methylhex-4-enoic acid
CID 88706204
2,6-dimethylhept-5-enal
CID 158364508
5-methyl-2-(4-oxobut-2-en-2-yl)hex-4-enoic acid
CID 154482515
(2E)-4-ethyl-3,7-dimethylocta-2,6-dienal
CID 21494683
3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal
CID 87388492
7-methyl-3-pentyloct-6-enal
CID 21430179
(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)butanedial?
The IUPAC name of 2-(3-methylbut-2-enyl)butanedial (CID 88557096) is 2-(3-methylbut-2-enyl)butanedial.
What is the SMILES notation for 2-(3-methylbut-2-enyl)butanedial?
The canonical SMILES for 2-(3-methylbut-2-enyl)butanedial is CC(C)=CCC(C=O)CC=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)butanedial?
The InChIKey is LKOYOVSPNUJSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(2)3-4-9(7-11)5-6-10/h3,6-7,9H,4-5H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enyl)butanedial?
2-(3-methylbut-2-enyl)butanedial has a molecular weight of 154.21 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)butanedial is sourced from PubChem (CID 88557096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).