3-butan-2-yl-2-methyldecanal

C15H30O — CID 123267635

IUPAC3-butan-2-yl-2-methyldecanal
SMILESCCCCCCCC(C(C)C=O)C(C)CC
InChIInChI=1S/C15H30O/c1-5-7-8-9-10-11-15(13(3)6-2)14(4)12-16/h12-15H,5-11H2,1-4H3
InChIKeyHTEJOBBEUKZVFV-UHFFFAOYSA-N
MW226.40 g/mol
LogP4.84
Rot. Bonds10

About 3-butan-2-yl-2-methyldecanal

3-butan-2-yl-2-methyldecanal (PubChem CID 123267635) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is 3-butan-2-yl-2-methyldecanal.

Molecular Properties

Compound Name3-butan-2-yl-2-methyldecanal
PubChem CID123267635
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Name3-butan-2-yl-2-methyldecanal
SMILESCCCCCCCC(C(C)C=O)C(C)CC
InChIInChI=1S/C15H30O/c1-5-7-8-9-10-11-15(13(3)6-2)14(4)12-16/h12-15H,5-11H2,1-4H3
InChIKeyHTEJOBBEUKZVFV-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.40
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-2-methyldecanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butan-2-yltetradecan-2-amine
CID 175063584
3-amino-2-methylicosanal
CID 175546884
3-hydroxy-2-methyldecanal
CID 87290911
2-methyldodecanal
CID 87784106
(2S,3R)-3-hydroxy-2-methyloctanal
CID 134965378
3-methylundecan-4-yl formate
CID 23187921
2-ethylheptadecanal
CID 18629573
2-undecylpropanedial
CID 20505732
3,4-dimethyldecane;ethane
CID 170980289
2-methyl-3-propan-2-yltetradecane
CID 154298453
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-methyldecanal?
The IUPAC name of 3-butan-2-yl-2-methyldecanal (CID 123267635) is 3-butan-2-yl-2-methyldecanal.
What is the SMILES notation for 3-butan-2-yl-2-methyldecanal?
The canonical SMILES for 3-butan-2-yl-2-methyldecanal is CCCCCCCC(C(C)C=O)C(C)CC.
What is the InChIKey of 3-butan-2-yl-2-methyldecanal?
The InChIKey is HTEJOBBEUKZVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-5-7-8-9-10-11-15(13(3)6-2)14(4)12-16/h12-15H,5-11H2,1-4H3.
What are the key properties of 3-butan-2-yl-2-methyldecanal?
3-butan-2-yl-2-methyldecanal has a molecular weight of 226.40 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-methyldecanal is sourced from PubChem (CID 123267635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).