18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal

C25H46O3 — CID 87254009

IUPAC18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal
SMILESCCOC(OCC)C(C)CCC=C(C)CCC=C(C)CCCCCCCC=O
InChIInChI=1S/C25H46O3/c1-6-27-25(28-7-2)24(5)20-15-19-23(4)18-14-17-22(3)16-12-10-8-9-11-13-21-26/h17,19,21,24-25H,6-16,18,20H2,1-5H3
InChIKeyQGQWZGKTAJPMJE-UHFFFAOYSA-N
MW394.64 g/mol
LogP7.40
Rot. Bonds19

About 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal

18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal (PubChem CID 87254009) has the molecular formula C25H46O3 and a molecular weight of 394.64 g/mol. Its IUPAC name is 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal.

Molecular Properties

Compound Name18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal
PubChem CID87254009
Molecular FormulaC25H46O3
Molecular Weight394.64 g/mol
Exact Mass394.34
IUPAC Name18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal
SMILESCCOC(OCC)C(C)CCC=C(C)CCC=C(C)CCCCCCCC=O
InChIInChI=1S/C25H46O3/c1-6-27-25(28-7-2)24(5)20-15-19-23(4)18-14-17-22(3)16-12-10-8-9-11-13-21-26/h17,19,21,24-25H,6-16,18,20H2,1-5H3
InChIKeyQGQWZGKTAJPMJE-UHFFFAOYSA-N
XLogP7.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 57.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethoxyethane;3,7-dimethyloct-6-enal
CID 87148533
Butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal
CID 87250700
1,1-diethoxyheptane;(5E)-2,6,10-trimethylundeca-5,9-dienal
CID 87254008
Butane;1,1-diethoxyethane;4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
CID 88639897
1,1-Diethoxyethane;3-(1,3-dimethylcyclohex-3-en-1-yl)propanal
CID 88774057
(E)-11,11-dimethoxy-4,8-dimethylundec-7-enal
CID 156409605
11,11-Dimethoxy-4,8-dimethylundec-7-enal
CID 156747021
(E)-14,14-diethoxytetradec-3-ene;hydron;(E)-tetradec-11-enal
CID 161768688
9-(3,7-Dimethyloct-6-enoxy)nonanal
CID 175018998
2-Ethenyl-13,13-diethoxytridec-4-enal
CID 175096260
12-(3,7-Dimethyloct-6-enoxy)dodecanal
CID 175982840
1,1-Diethoxyethane;2,5,9-trimethyldec-8-enal
CID 21118228

Frequently Asked Questions

What is the IUPAC name of 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal?
The IUPAC name of 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal (CID 87254009) is 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal.
What is the SMILES notation for 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal?
The canonical SMILES for 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal is CCOC(OCC)C(C)CCC=C(C)CCC=C(C)CCCCCCCC=O.
What is the InChIKey of 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal?
The InChIKey is QGQWZGKTAJPMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3/c1-6-27-25(28-7-2)24(5)20-15-19-23(4)18-14-17-22(3)16-12-10-8-9-11-13-21-26/h17,19,21,24-25H,6-16,18,20H2,1-5H3.
What are the key properties of 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal?
18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal has a molecular weight of 394.64 g/mol, XLogP of 7.40, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-diethoxy-9,13,17-trimethyloctadeca-9,13-dienal is sourced from PubChem (CID 87254009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).