6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal

C18H34O4 — CID 21303524

IUPAC6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal
SMILESCC(C)(CCC=O)CCOCCOCCC(C)(C)CCC=O
InChIInChI=1S/C18H34O4/c1-17(2,7-5-11-19)9-13-21-15-16-22-14-10-18(3,4)8-6-12-20/h11-12H,5-10,13-16H2,1-4H3
InChIKeyRQXDEMKQQHVUSJ-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.81
Rot. Bonds15

About 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal

6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal (PubChem CID 21303524) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal.

Molecular Properties

Compound Name6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal
PubChem CID21303524
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal
SMILESCC(C)(CCC=O)CCOCCOCCC(C)(C)CCC=O
InChIInChI=1S/C18H34O4/c1-17(2,7-5-11-19)9-13-21-15-16-22-14-10-18(3,4)8-6-12-20/h11-12H,5-10,13-16H2,1-4H3
InChIKeyRQXDEMKQQHVUSJ-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal?
The IUPAC name of 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal (CID 21303524) is 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal.
What is the SMILES notation for 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal?
The canonical SMILES for 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal is CC(C)(CCC=O)CCOCCOCCC(C)(C)CCC=O.
What is the InChIKey of 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal?
The InChIKey is RQXDEMKQQHVUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-17(2,7-5-11-19)9-13-21-15-16-22-14-10-18(3,4)8-6-12-20/h11-12H,5-10,13-16H2,1-4H3.
What are the key properties of 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal?
6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal has a molecular weight of 314.47 g/mol, XLogP of 3.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3-dimethyl-6-oxohexoxy)ethoxy]-4,4-dimethylhexanal is sourced from PubChem (CID 21303524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).