3-methyl-4-(2-methylbutoxy)butanal

C10H20O2 — CID 57473594

IUPAC3-methyl-4-(2-methylbutoxy)butanal
SMILESCCC(C)COCC(C)CC=O
InChIInChI=1S/C10H20O2/c1-4-9(2)7-12-8-10(3)5-6-11/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyIUBONVAWLYGYCY-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.27
Rot. Bonds7

About 3-methyl-4-(2-methylbutoxy)butanal

3-methyl-4-(2-methylbutoxy)butanal (PubChem CID 57473594) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methyl-4-(2-methylbutoxy)butanal.

Molecular Properties

Compound Name3-methyl-4-(2-methylbutoxy)butanal
PubChem CID57473594
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methyl-4-(2-methylbutoxy)butanal
SMILESCCC(C)COCC(C)CC=O
InChIInChI=1S/C10H20O2/c1-4-9(2)7-12-8-10(3)5-6-11/h6,9-10H,4-5,7-8H2,1-3H3
InChIKeyIUBONVAWLYGYCY-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylbutoxy)butanal?
The IUPAC name of 3-methyl-4-(2-methylbutoxy)butanal (CID 57473594) is 3-methyl-4-(2-methylbutoxy)butanal.
What is the SMILES notation for 3-methyl-4-(2-methylbutoxy)butanal?
The canonical SMILES for 3-methyl-4-(2-methylbutoxy)butanal is CCC(C)COCC(C)CC=O.
What is the InChIKey of 3-methyl-4-(2-methylbutoxy)butanal?
The InChIKey is IUBONVAWLYGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-9(2)7-12-8-10(3)5-6-11/h6,9-10H,4-5,7-8H2,1-3H3.
What are the key properties of 3-methyl-4-(2-methylbutoxy)butanal?
3-methyl-4-(2-methylbutoxy)butanal has a molecular weight of 172.27 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylbutoxy)butanal is sourced from PubChem (CID 57473594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).