2-methyl-2-(3-methylbutyl)-3-oxoheptanal

C13H24O2 — CID 141045753

IUPAC2-methyl-2-(3-methylbutyl)-3-oxoheptanal
SMILESCCCCC(=O)C(C)(C=O)CCC(C)C
InChIInChI=1S/C13H24O2/c1-5-6-7-12(15)13(4,10-14)9-8-11(2)3/h10-11H,5-9H2,1-4H3
InChIKeyPEKFNIOLTRUGGW-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.39
Rot. Bonds8

About 2-methyl-2-(3-methylbutyl)-3-oxoheptanal

2-methyl-2-(3-methylbutyl)-3-oxoheptanal (PubChem CID 141045753) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 2-methyl-2-(3-methylbutyl)-3-oxoheptanal.

Molecular Properties

Compound Name2-methyl-2-(3-methylbutyl)-3-oxoheptanal
PubChem CID141045753
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name2-methyl-2-(3-methylbutyl)-3-oxoheptanal
SMILESCCCCC(=O)C(C)(C=O)CCC(C)C
InChIInChI=1S/C13H24O2/c1-5-6-7-12(15)13(4,10-14)9-8-11(2)3/h10-11H,5-9H2,1-4H3
InChIKeyPEKFNIOLTRUGGW-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.39
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
(7R)-6,6,7,11-tetramethyldodec-10-en-5-one
CID 87515653
4-methyl-2-(2-methylbutyl)-2-(5-methylhexanoyl)-3-oxooctanal
CID 54499123
N-butyl-2,2,5-trimethylhexanamide
CID 145422242
4,5,5-trimethylundecan-6-one
CID 173241130
(E)-2,6,10-trimethylpentadec-9-en-6-ol
CID 129151559
2-butyl-2-ethyl-5-methylhexanoic acid
CID 63402909
4-fluoro-4,7-dimethyloctan-3-one
CID 176990055
(2-acetyloxy-5-methylhexan-2-yl) hexanoate
CID 167432296
(Z)-3-oxo-2,2-di(propan-2-yl)docos-13-enal
CID 173379657
1,1,1-tribromohexan-2-one
CID 154116668
6-butyl-2,10-dimethyl-6-(4-methylpentyl)undecane
CID 157290295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylbutyl)-3-oxoheptanal?
The IUPAC name of 2-methyl-2-(3-methylbutyl)-3-oxoheptanal (CID 141045753) is 2-methyl-2-(3-methylbutyl)-3-oxoheptanal.
What is the SMILES notation for 2-methyl-2-(3-methylbutyl)-3-oxoheptanal?
The canonical SMILES for 2-methyl-2-(3-methylbutyl)-3-oxoheptanal is CCCCC(=O)C(C)(C=O)CCC(C)C.
What is the InChIKey of 2-methyl-2-(3-methylbutyl)-3-oxoheptanal?
The InChIKey is PEKFNIOLTRUGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-6-7-12(15)13(4,10-14)9-8-11(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-methyl-2-(3-methylbutyl)-3-oxoheptanal?
2-methyl-2-(3-methylbutyl)-3-oxoheptanal has a molecular weight of 212.33 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylbutyl)-3-oxoheptanal is sourced from PubChem (CID 141045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).