3-ethoxy-3,7-dimethyloct-6-enal

C12H22O2 — CID 560111

IUPAC3-ethoxy-3,7-dimethyloct-6-enal
SMILESCCOC(C)(CC=O)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-5-14-12(4,9-10-13)8-6-7-11(2)3/h7,10H,5-6,8-9H2,1-4H3
InChIKeyZHWGYDUBKVGKTP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds7

About 3-ethoxy-3,7-dimethyloct-6-enal

3-ethoxy-3,7-dimethyloct-6-enal (PubChem CID 560111) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethoxy-3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name3-ethoxy-3,7-dimethyloct-6-enal
PubChem CID560111
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethoxy-3,7-dimethyloct-6-enal
SMILESCCOC(C)(CC=O)CCC=C(C)C
InChIInChI=1S/C12H22O2/c1-5-14-12(4,9-10-13)8-6-7-11(2)3/h7,10H,5-6,8-9H2,1-4H3
InChIKeyZHWGYDUBKVGKTP-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-ethoxy-3,7-dimethyloct-6-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-3-(4-methylpent-3-en-1-yl)oxirane-2-carbaldehyde
CID 534994
2R3R-epoxyneral
CID 10931830
(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 12558928
3-Hydroxy-2,3-dihydrofarnesal
CID 6443700
(2S,3R)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 10012297
(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxirane-2-carbaldehyde
CID 11052050
(4,8-Dimethyl-1-oxonon-7-en-4-yl) acetate
CID 88729487
(3R)-3-Hydroxy-3,7-dimethyloct-6-enal
CID 11805184
3-[(3E)-4,8-dimethyl-3,7-nonadienyl]-3-methyl-2-oxiranecarbaldehyde
CID 14107566
3-Hydroxy-3,7-dimethyloct-6-enal
CID 20556551
4-Methoxy-3,7-dimethyloct-6-enal
CID 21999603
3-(4,8-Dimethylnona-3,7-dienyl)-3-methyloxirane-2-carbaldehyde
CID 72727439

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3,7-dimethyloct-6-enal?
The IUPAC name of 3-ethoxy-3,7-dimethyloct-6-enal (CID 560111) is 3-ethoxy-3,7-dimethyloct-6-enal.
What is the SMILES notation for 3-ethoxy-3,7-dimethyloct-6-enal?
The canonical SMILES for 3-ethoxy-3,7-dimethyloct-6-enal is CCOC(C)(CC=O)CCC=C(C)C.
What is the InChIKey of 3-ethoxy-3,7-dimethyloct-6-enal?
The InChIKey is ZHWGYDUBKVGKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-14-12(4,9-10-13)8-6-7-11(2)3/h7,10H,5-6,8-9H2,1-4H3.
What are the key properties of 3-ethoxy-3,7-dimethyloct-6-enal?
3-ethoxy-3,7-dimethyloct-6-enal has a molecular weight of 198.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3,7-dimethyloct-6-enal is sourced from PubChem (CID 560111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).