butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal

C20H42O3 — CID 87250700

IUPACbutane;1,1-diethoxyethane;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H18O.C6H14O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h5,8,10H,4,6-7H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyQWHUYKWPVRQQGG-UHFFFAOYSA-N
MW330.55 g/mol
LogP6.17
Rot. Bonds10

About butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal

butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal (PubChem CID 87250700) has the molecular formula C20H42O3 and a molecular weight of 330.55 g/mol. Its IUPAC name is butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal.

Molecular Properties

Compound Namebutane;1,1-diethoxyethane;3,7-dimethyloct-6-enal
PubChem CID87250700
Molecular FormulaC20H42O3
Molecular Weight330.55 g/mol
Exact Mass330.31
IUPAC Namebutane;1,1-diethoxyethane;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.CCCC.CCOC(C)OCC
InChIInChI=1S/C10H18O.C6H14O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h5,8,10H,4,6-7H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3
InChIKeyQWHUYKWPVRQQGG-UHFFFAOYSA-N
XLogP6.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.55
LogP ≤ 56.17
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

CID 19063434
CID 19063434
(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal
CID 73416751
1,1-Diethoxyethane;3,7-dimethyloct-6-enal
CID 87148533
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
1,1-Dimethoxyethane;3,7-dimethyloct-6-enal
CID 87815503
3-Ethyl-4,8-dimethylnon-4-enal;3,7,11-trimethyldodeca-6,10-dienal
CID 87968336
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
Bicyclo[3.1.0]hex-2-ene-6-carbaldehyde;1,1-diethoxyethane
CID 88841704
3,7-Dimethyloct-6-enal;2-propan-2-yloxypropane
CID 146310011
(E)-11,11-dimethoxy-4,8-dimethylundec-7-enal
CID 156409605

Frequently Asked Questions

What is the IUPAC name of butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal?
The IUPAC name of butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal (CID 87250700) is butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal.
What is the SMILES notation for butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal?
The canonical SMILES for butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal is CC(C)=CCCC(C)CC=O.CCCC.CCOC(C)OCC.
What is the InChIKey of butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal?
The InChIKey is QWHUYKWPVRQQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C6H14O2.C4H10/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;1-3-4-2/h5,8,10H,4,6-7H2,1-3H3;6H,4-5H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal?
butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal has a molecular weight of 330.55 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,1-diethoxyethane;3,7-dimethyloct-6-enal is sourced from PubChem (CID 87250700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).