1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol

C14H28O3 — CID 87835442

IUPAC1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol
SMILESC=CCCC/C=C/CO.CCOC(C)OCC
InChIInChI=1S/C8H14O.C6H14O2/c1-2-3-4-5-6-7-8-9;1-4-7-6(3)8-5-2/h2,6-7,9H,1,3-5,8H2;6H,4-5H2,1-3H3/b7-6+;
InChIKeyUFWBNVNVGWQPFJ-UHDJGPCESA-N
MW244.37 g/mol
LogP3.30
Rot. Bonds9

About 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol

1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol (PubChem CID 87835442) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol.

Molecular Properties

Compound Name1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol
PubChem CID87835442
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol
SMILESC=CCCC/C=C/CO.CCOC(C)OCC
InChIInChI=1S/C8H14O.C6H14O2/c1-2-3-4-5-6-7-8-9;1-4-7-6(3)8-5-2/h2,6-7,9H,1,3-5,8H2;6H,4-5H2,1-3H3/b7-6+;
InChIKeyUFWBNVNVGWQPFJ-UHDJGPCESA-N
XLogP3.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol?
The IUPAC name of 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol (CID 87835442) is 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol.
What is the SMILES notation for 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol?
The canonical SMILES for 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol is C=CCCC/C=C/CO.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol?
The InChIKey is UFWBNVNVGWQPFJ-UHDJGPCESA-N. The full InChI is InChI=1S/C8H14O.C6H14O2/c1-2-3-4-5-6-7-8-9;1-4-7-6(3)8-5-2/h2,6-7,9H,1,3-5,8H2;6H,4-5H2,1-3H3/b7-6+;.
What are the key properties of 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol?
1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol has a molecular weight of 244.37 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(2E)-octa-2,7-dien-1-ol is sourced from PubChem (CID 87835442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).