3-(2,2-diethoxyethoxy)hexa-2,4-diene

C12H22O3 — CID 123633479

IUPAC3-(2,2-diethoxyethoxy)hexa-2,4-diene
SMILESCC=CC(=CC)OCC(OCC)OCC
InChIInChI=1S/C12H22O3/c1-5-9-11(6-2)15-10-12(13-7-3)14-8-4/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyCUETVZGOEJFEAG-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.88
Rot. Bonds8

About 3-(2,2-diethoxyethoxy)hexa-2,4-diene

3-(2,2-diethoxyethoxy)hexa-2,4-diene (PubChem CID 123633479) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-(2,2-diethoxyethoxy)hexa-2,4-diene.

Molecular Properties

Compound Name3-(2,2-diethoxyethoxy)hexa-2,4-diene
PubChem CID123633479
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name3-(2,2-diethoxyethoxy)hexa-2,4-diene
SMILESCC=CC(=CC)OCC(OCC)OCC
InChIInChI=1S/C12H22O3/c1-5-9-11(6-2)15-10-12(13-7-3)14-8-4/h5-6,9,12H,7-8,10H2,1-4H3
InChIKeyCUETVZGOEJFEAG-UHFFFAOYSA-N
XLogP2.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethoxyethoxy)hexa-2,4-diene?
The IUPAC name of 3-(2,2-diethoxyethoxy)hexa-2,4-diene (CID 123633479) is 3-(2,2-diethoxyethoxy)hexa-2,4-diene.
What is the SMILES notation for 3-(2,2-diethoxyethoxy)hexa-2,4-diene?
The canonical SMILES for 3-(2,2-diethoxyethoxy)hexa-2,4-diene is CC=CC(=CC)OCC(OCC)OCC.
What is the InChIKey of 3-(2,2-diethoxyethoxy)hexa-2,4-diene?
The InChIKey is CUETVZGOEJFEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-9-11(6-2)15-10-12(13-7-3)14-8-4/h5-6,9,12H,7-8,10H2,1-4H3.
What are the key properties of 3-(2,2-diethoxyethoxy)hexa-2,4-diene?
3-(2,2-diethoxyethoxy)hexa-2,4-diene has a molecular weight of 214.31 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethoxyethoxy)hexa-2,4-diene is sourced from PubChem (CID 123633479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).