3-(3-methoxy-3-methylbutoxy)propanal

C9H18O3 — CID 44602917

IUPAC3-(3-methoxy-3-methylbutoxy)propanal
SMILESCOC(C)(C)CCOCCC=O
InChIInChI=1S/C9H18O3/c1-9(2,11-3)5-8-12-7-4-6-10/h6H,4-5,7-8H2,1-3H3
InChIKeyHMLZLKJHCJDBRU-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.41
Rot. Bonds7

About 3-(3-methoxy-3-methylbutoxy)propanal

3-(3-methoxy-3-methylbutoxy)propanal (PubChem CID 44602917) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)propanal.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)propanal
PubChem CID44602917
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-(3-methoxy-3-methylbutoxy)propanal
SMILESCOC(C)(C)CCOCCC=O
InChIInChI=1S/C9H18O3/c1-9(2,11-3)5-8-12-7-4-6-10/h6H,4-5,7-8H2,1-3H3
InChIKeyHMLZLKJHCJDBRU-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)propanal?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)propanal (CID 44602917) is 3-(3-methoxy-3-methylbutoxy)propanal.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)propanal?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)propanal is COC(C)(C)CCOCCC=O.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)propanal?
The InChIKey is HMLZLKJHCJDBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-9(2,11-3)5-8-12-7-4-6-10/h6H,4-5,7-8H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)propanal?
3-(3-methoxy-3-methylbutoxy)propanal has a molecular weight of 174.24 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)propanal is sourced from PubChem (CID 44602917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).