3-(6-butoxyhexoxy)-2-methylpropanal

C14H28O3 — CID 91177850

IUPAC3-(6-butoxyhexoxy)-2-methylpropanal
SMILESCCCCOCCCCCCOCC(C)C=O
InChIInChI=1S/C14H28O3/c1-3-4-9-16-10-7-5-6-8-11-17-13-14(2)12-15/h12,14H,3-11,13H2,1-2H3
InChIKeyVAAQSOPRCCFECN-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.22
Rot. Bonds13

About 3-(6-butoxyhexoxy)-2-methylpropanal

3-(6-butoxyhexoxy)-2-methylpropanal (PubChem CID 91177850) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 3-(6-butoxyhexoxy)-2-methylpropanal.

Molecular Properties

Compound Name3-(6-butoxyhexoxy)-2-methylpropanal
PubChem CID91177850
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name3-(6-butoxyhexoxy)-2-methylpropanal
SMILESCCCCOCCCCCCOCC(C)C=O
InChIInChI=1S/C14H28O3/c1-3-4-9-16-10-7-5-6-8-11-17-13-14(2)12-15/h12,14H,3-11,13H2,1-2H3
InChIKeyVAAQSOPRCCFECN-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.22
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-(6-butoxyhexoxy)-2-methylpropanal?
The IUPAC name of 3-(6-butoxyhexoxy)-2-methylpropanal (CID 91177850) is 3-(6-butoxyhexoxy)-2-methylpropanal.
What is the SMILES notation for 3-(6-butoxyhexoxy)-2-methylpropanal?
The canonical SMILES for 3-(6-butoxyhexoxy)-2-methylpropanal is CCCCOCCCCCCOCC(C)C=O.
What is the InChIKey of 3-(6-butoxyhexoxy)-2-methylpropanal?
The InChIKey is VAAQSOPRCCFECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-3-4-9-16-10-7-5-6-8-11-17-13-14(2)12-15/h12,14H,3-11,13H2,1-2H3.
What are the key properties of 3-(6-butoxyhexoxy)-2-methylpropanal?
3-(6-butoxyhexoxy)-2-methylpropanal has a molecular weight of 244.37 g/mol, XLogP of 3.22, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-butoxyhexoxy)-2-methylpropanal is sourced from PubChem (CID 91177850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).