4,4-bis(ethoxymethyl)-5-methylhex-1-ene

C13H26O2 — CID 176894757

IUPAC4,4-bis(ethoxymethyl)-5-methylhex-1-ene
SMILESC=CCC(COCC)(COCC)C(C)C
InChIInChI=1S/C13H26O2/c1-6-9-13(12(4)5,10-14-7-2)11-15-8-3/h6,12H,1,7-11H2,2-5H3
InChIKeyPGIJIJFQBOCFHA-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.28
Rot. Bonds9

About 4,4-bis(ethoxymethyl)-5-methylhex-1-ene

4,4-bis(ethoxymethyl)-5-methylhex-1-ene (PubChem CID 176894757) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 4,4-bis(ethoxymethyl)-5-methylhex-1-ene.

Molecular Properties

Compound Name4,4-bis(ethoxymethyl)-5-methylhex-1-ene
PubChem CID176894757
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name4,4-bis(ethoxymethyl)-5-methylhex-1-ene
SMILESC=CCC(COCC)(COCC)C(C)C
InChIInChI=1S/C13H26O2/c1-6-9-13(12(4)5,10-14-7-2)11-15-8-3/h6,12H,1,7-11H2,2-5H3
InChIKeyPGIJIJFQBOCFHA-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethoxymethyl)-5-methylhex-1-ene?
The IUPAC name of 4,4-bis(ethoxymethyl)-5-methylhex-1-ene (CID 176894757) is 4,4-bis(ethoxymethyl)-5-methylhex-1-ene.
What is the SMILES notation for 4,4-bis(ethoxymethyl)-5-methylhex-1-ene?
The canonical SMILES for 4,4-bis(ethoxymethyl)-5-methylhex-1-ene is C=CCC(COCC)(COCC)C(C)C.
What is the InChIKey of 4,4-bis(ethoxymethyl)-5-methylhex-1-ene?
The InChIKey is PGIJIJFQBOCFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-6-9-13(12(4)5,10-14-7-2)11-15-8-3/h6,12H,1,7-11H2,2-5H3.
What are the key properties of 4,4-bis(ethoxymethyl)-5-methylhex-1-ene?
4,4-bis(ethoxymethyl)-5-methylhex-1-ene has a molecular weight of 214.35 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethoxymethyl)-5-methylhex-1-ene is sourced from PubChem (CID 176894757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).