4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal

C14H26O2 — CID 173238246

IUPAC4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal
SMILESCCCC(C)(C)C(=O)C(C=O)CCC(C)C
InChIInChI=1S/C14H26O2/c1-6-9-14(4,5)13(16)12(10-15)8-7-11(2)3/h10-12H,6-9H2,1-5H3
InChIKeyXFASAEVGNXVOCC-UHFFFAOYSA-N
MW226.36 g/mol
LogP3.63
Rot. Bonds8

About 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal

4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal (PubChem CID 173238246) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal
PubChem CID173238246
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal
SMILESCCCC(C)(C)C(=O)C(C=O)CCC(C)C
InChIInChI=1S/C14H26O2/c1-6-9-14(4,5)13(16)12(10-15)8-7-11(2)3/h10-12H,6-9H2,1-5H3
InChIKeyXFASAEVGNXVOCC-UHFFFAOYSA-N
XLogP3.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2,6-dimethylheptanal
CID 57421645
2-methyl-2-propylpentanal
CID 12587446
silver 2,2-dimethylpentanoate
CID 121375132
2-ethyl-4,5-dihydroxy-4-methyl-3-oxohexanal
CID 175828344
3,3,6-trimethylheptan-2-one
CID 55274452
4,4-dimethyl-3-oxo-2-(2-oxopropyl)pentanal
CID 91141080
2-methyl-2-(3-methylbutyl)-3-oxoheptanal
CID 141045753
2-[[ethyl(propan-2-yl)amino]methyl]-2-methylpentanal
CID 62278096
3,3,7-trimethyloctan-2-one
CID 88712465
2-methyl-2-(3-methylbutylamino)pentanoic acid
CID 43619536
2,6,6-trimethyldecanal
CID 175416251
2-ethyl-2,8-dimethylnonanal
CID 122553667

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal?
The IUPAC name of 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal (CID 173238246) is 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal.
What is the SMILES notation for 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal?
The canonical SMILES for 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal is CCCC(C)(C)C(=O)C(C=O)CCC(C)C.
What is the InChIKey of 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal?
The InChIKey is XFASAEVGNXVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-9-14(4,5)13(16)12(10-15)8-7-11(2)3/h10-12H,6-9H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal?
4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal has a molecular weight of 226.36 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-methylbutyl)-3-oxoheptanal is sourced from PubChem (CID 173238246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).