6,6-dioctoxyhexanal

C22H44O3 — CID 155246077

IUPAC6,6-dioctoxyhexanal
SMILESCCCCCCCCOC(CCCCC=O)OCCCCCCCC
InChIInChI=1S/C22H44O3/c1-3-5-7-9-11-16-20-24-22(18-14-13-15-19-23)25-21-17-12-10-8-6-4-2/h19,22H,3-18,20-21H2,1-2H3
InChIKeyWGFMBWLUMVCSOV-UHFFFAOYSA-N
MW356.59 g/mol
LogP6.83
Rot. Bonds21

About 6,6-dioctoxyhexanal

6,6-dioctoxyhexanal (PubChem CID 155246077) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is 6,6-dioctoxyhexanal.

Molecular Properties

Compound Name6,6-dioctoxyhexanal
PubChem CID155246077
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Name6,6-dioctoxyhexanal
SMILESCCCCCCCCOC(CCCCC=O)OCCCCCCCC
InChIInChI=1S/C22H44O3/c1-3-5-7-9-11-16-20-24-22(18-14-13-15-19-23)25-21-17-12-10-8-6-4-2/h19,22H,3-18,20-21H2,1-2H3
InChIKeyWGFMBWLUMVCSOV-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.83
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxyoctane
CID 54557001
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-12,12-didecoxy-1-iodododec-3-ene
CID 163205869
(Z)-1-chloro-14,14-dioctoxytetradec-3-ene
CID 163205372
(Z)-1-chloro-11,11-dioctoxyundec-4-ene
CID 165175011
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
(Z)-1-chloro-12,12-dihexoxydodec-3-ene
CID 163205362
ruthenium;tridecanal
CID 175429355
N-(3,3-didecoxypropyl)formamide
CID 57283019
6-methyl-1,1-dioctoxyheptane
CID 171428766
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569

Frequently Asked Questions

What is the IUPAC name of 6,6-dioctoxyhexanal?
The IUPAC name of 6,6-dioctoxyhexanal (CID 155246077) is 6,6-dioctoxyhexanal.
What is the SMILES notation for 6,6-dioctoxyhexanal?
The canonical SMILES for 6,6-dioctoxyhexanal is CCCCCCCCOC(CCCCC=O)OCCCCCCCC.
What is the InChIKey of 6,6-dioctoxyhexanal?
The InChIKey is WGFMBWLUMVCSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-3-5-7-9-11-16-20-24-22(18-14-13-15-19-23)25-21-17-12-10-8-6-4-2/h19,22H,3-18,20-21H2,1-2H3.
What are the key properties of 6,6-dioctoxyhexanal?
6,6-dioctoxyhexanal has a molecular weight of 356.59 g/mol, XLogP of 6.83, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dioctoxyhexanal is sourced from PubChem (CID 155246077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).