2,2-dimethyl-3-(2-methylbutoxy)propanal

C10H20O2 — CID 86182507

IUPAC2,2-dimethyl-3-(2-methylbutoxy)propanal
SMILESCCC(C)COCC(C)(C)C=O
InChIInChI=1S/C10H20O2/c1-5-9(2)6-12-8-10(3,4)7-11/h7,9H,5-6,8H2,1-4H3
InChIKeyPQPSJUMODDCDKX-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.27
Rot. Bonds6

About 2,2-dimethyl-3-(2-methylbutoxy)propanal

2,2-dimethyl-3-(2-methylbutoxy)propanal (PubChem CID 86182507) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylbutoxy)propanal.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylbutoxy)propanal
PubChem CID86182507
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,2-dimethyl-3-(2-methylbutoxy)propanal
SMILESCCC(C)COCC(C)(C)C=O
InChIInChI=1S/C10H20O2/c1-5-9(2)6-12-8-10(3,4)7-11/h7,9H,5-6,8H2,1-4H3
InChIKeyPQPSJUMODDCDKX-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylbutoxy)butane
CID 4584641
3,4,4,4-tetrafluoro-3-(2-methylbutoxymethyl)but-1-ene
CID 58864070
2,2-dimethyl-3-[methyl(2-methylbutyl)amino]propanal
CID 62277918
3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethylpropanal
CID 169150505
N-[3-(2-methylbutoxy)propyl]formamide
CID 90045792
2-methylbutoxymethanethiol
CID 129171178
tert-butyl-dimethyl-[(2S)-2-methylbutoxy]silane
CID 133082116
2,2-dimethylpropyl 2-methylbutyl carbonate
CID 91695775
2-methylbutyl 2,2,4,4-tetramethylhex-5-enoate
CID 174351541
hydroxy-oxo-[3,5,5-trimethyl-6-[2-methyl-2-(2-methylbutoxymethyl)butoxy]hexan-3-yl]phosphanium
CID 91547687
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
bis(2-methylbutyl) 2,4,4-trimethylpentyl phosphate;propanal
CID 90734732

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylbutoxy)propanal?
The IUPAC name of 2,2-dimethyl-3-(2-methylbutoxy)propanal (CID 86182507) is 2,2-dimethyl-3-(2-methylbutoxy)propanal.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylbutoxy)propanal?
The canonical SMILES for 2,2-dimethyl-3-(2-methylbutoxy)propanal is CCC(C)COCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylbutoxy)propanal?
The InChIKey is PQPSJUMODDCDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-9(2)6-12-8-10(3,4)7-11/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-(2-methylbutoxy)propanal?
2,2-dimethyl-3-(2-methylbutoxy)propanal has a molecular weight of 172.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylbutoxy)propanal is sourced from PubChem (CID 86182507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).