1,1-diethoxyethane;2,5,9-trimethyldec-8-enal

C19H38O3 — CID 21118228

IUPAC1,1-diethoxyethane;2,5,9-trimethyldec-8-enal
SMILESCC(C)=CCCC(C)CCC(C)C=O.CCOC(C)OCC
InChIInChI=1S/C13H24O.C6H14O2/c1-11(2)6-5-7-12(3)8-9-13(4)10-14;1-4-7-6(3)8-5-2/h6,10,12-13H,5,7-9H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyJFHULLLPKLQODX-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.39
Rot. Bonds11

About 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal

1,1-diethoxyethane;2,5,9-trimethyldec-8-enal (PubChem CID 21118228) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal.

Molecular Properties

Compound Name1,1-diethoxyethane;2,5,9-trimethyldec-8-enal
PubChem CID21118228
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name1,1-diethoxyethane;2,5,9-trimethyldec-8-enal
SMILESCC(C)=CCCC(C)CCC(C)C=O.CCOC(C)OCC
InChIInChI=1S/C13H24O.C6H14O2/c1-11(2)6-5-7-12(3)8-9-13(4)10-14;1-4-7-6(3)8-5-2/h6,10,12-13H,5,7-9H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyJFHULLLPKLQODX-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2,6,10-Trimethyldocos-9-enedial
CID 57018109
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
18,18-Diethoxy-9,13,17-trimethyloctadeca-9,13-dienal
CID 87254009
3,7-Dimethyloctanal;3,7-dimethyloct-6-enal
CID 87588948
1,1-Dimethoxyethane;3,7-dimethyloct-6-enal
CID 87815503
1,1-diethoxyethane;(10E)-2,6,13,17-tetramethyl-10-(6-methylhept-5-en-2-ylidene)octadeca-2,16-dien-9-one
CID 88103995
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
(Z)-1-(methoxymethoxy)but-1-ene;2-[(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-en-1-yl]acetaldehyde
CID 91512827
methoxyethane;methoxymethoxyethane;3-methyl-2-[(E,4R)-4,12,13-trimethyl-6-(3-methylbut-3-enyl)heptadec-8-en-9-yl]cyclohexane-1-carbaldehyde
CID 141845169

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal?
The IUPAC name of 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal (CID 21118228) is 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal.
What is the SMILES notation for 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal?
The canonical SMILES for 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal is CC(C)=CCCC(C)CCC(C)C=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal?
The InChIKey is JFHULLLPKLQODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O.C6H14O2/c1-11(2)6-5-7-12(3)8-9-13(4)10-14;1-4-7-6(3)8-5-2/h6,10,12-13H,5,7-9H2,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal?
1,1-diethoxyethane;2,5,9-trimethyldec-8-enal has a molecular weight of 314.51 g/mol, XLogP of 5.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;2,5,9-trimethyldec-8-enal is sourced from PubChem (CID 21118228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).