1,1-dimethoxyethane;3,7-dimethyloct-6-enal

C14H28O3 — CID 87815503

IUPAC1,1-dimethoxyethane;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.COC(C)OC
InChIInChI=1S/C10H18O.C4H10O2/c1-9(2)5-4-6-10(3)7-8-11;1-4(5-2)6-3/h5,8,10H,4,6-7H2,1-3H3;4H,1-3H3
InChIKeyDXHVOXJKAVUBOT-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.58
Rot. Bonds7

About 1,1-dimethoxyethane;3,7-dimethyloct-6-enal

1,1-dimethoxyethane;3,7-dimethyloct-6-enal (PubChem CID 87815503) has the molecular formula C14H28O3 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1,1-dimethoxyethane;3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name1,1-dimethoxyethane;3,7-dimethyloct-6-enal
PubChem CID87815503
Molecular FormulaC14H28O3
Molecular Weight244.38 g/mol
Exact Mass244.20
IUPAC Name1,1-dimethoxyethane;3,7-dimethyloct-6-enal
SMILESCC(C)=CCCC(C)CC=O.COC(C)OC
InChIInChI=1S/C10H18O.C4H10O2/c1-9(2)5-4-6-10(3)7-8-11;1-4(5-2)6-3/h5,8,10H,4,6-7H2,1-3H3;4H,1-3H3
InChIKeyDXHVOXJKAVUBOT-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.58
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'}

Analyze 1,1-dimethoxyethane;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

Citronellal
CID 7794
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
(S)-(-)-Citronellal
CID 443157
6,10-Dodecadienal, 3,7,11-trimethyl-, (6Z)-
CID 44147580
(3S,6E)-3,7,11-Trimethyl-6,10-dodecadienal
CID 44256573
6,10-Dodecadienal, 3,7,11-trimethyl-, (6E)-
CID 6452457
2,3-Dihydrofarnesal
CID 53427323
3,7-Dimethyloct-6-enal;hydrate
CID 23616467
3,7-Dimethyl-6-nonenal
CID 543623
2-(4-Methylpent-3-enyl)butanedial
CID 91311669
Methylcitronellal
CID 129636358
6-Nonenal, 3,7-dimethyl-
CID 5364568

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxyethane;3,7-dimethyloct-6-enal?
The IUPAC name of 1,1-dimethoxyethane;3,7-dimethyloct-6-enal (CID 87815503) is 1,1-dimethoxyethane;3,7-dimethyloct-6-enal.
What is the SMILES notation for 1,1-dimethoxyethane;3,7-dimethyloct-6-enal?
The canonical SMILES for 1,1-dimethoxyethane;3,7-dimethyloct-6-enal is CC(C)=CCCC(C)CC=O.COC(C)OC.
What is the InChIKey of 1,1-dimethoxyethane;3,7-dimethyloct-6-enal?
The InChIKey is DXHVOXJKAVUBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C4H10O2/c1-9(2)5-4-6-10(3)7-8-11;1-4(5-2)6-3/h5,8,10H,4,6-7H2,1-3H3;4H,1-3H3.
What are the key properties of 1,1-dimethoxyethane;3,7-dimethyloct-6-enal?
1,1-dimethoxyethane;3,7-dimethyloct-6-enal has a molecular weight of 244.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxyethane;3,7-dimethyloct-6-enal is sourced from PubChem (CID 87815503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).