1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane

C44H86O7 — CID 162350456

IUPAC1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane
SMILESCCCCCCCOC(CCC=CC(OCC)OC(C=CCCC(OCCCCCCC)OCCCCCCC)OCC)OCCCCCCC
InChIInChI=1S/C44H86O7/c1-7-13-17-21-29-37-47-41(48-38-30-22-18-14-8-2)33-25-27-35-43(45-11-5)51-44(46-12-6)36-28-26-34-42(49-39-31-23-19-15-9-3)50-40-32-24-20-16-10-4/h27-28,35-36,41-44H,7-26,29-34,37-40H2,1-6H3
InChIKeyMURNGVTVHXFOPK-UHFFFAOYSA-N
MW727.17 g/mol
LogP13.00
Rot. Bonds42

About 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane

1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane (PubChem CID 162350456) has the molecular formula C44H86O7 and a molecular weight of 727.17 g/mol. Its IUPAC name is 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane.

Molecular Properties

Compound Name1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane
PubChem CID162350456
Molecular FormulaC44H86O7
Molecular Weight727.17 g/mol
Exact Mass726.64
IUPAC Name1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane
SMILESCCCCCCCOC(CCC=CC(OCC)OC(C=CCCC(OCCCCCCC)OCCCCCCC)OCC)OCCCCCCC
InChIInChI=1S/C44H86O7/c1-7-13-17-21-29-37-47-41(48-38-30-22-18-14-8-2)33-25-27-35-43(45-11-5)51-44(46-12-6)36-28-26-34-42(49-39-31-23-19-15-9-3)50-40-32-24-20-16-10-4/h27-28,35-36,41-44H,7-26,29-34,37-40H2,1-6H3
InChIKeyMURNGVTVHXFOPK-UHFFFAOYSA-N
XLogP13.00
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.17
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-(6,6-dihexoxy-1-pentoxyhex-2-enoxy)-6,6-dihexoxy-1-pentoxyhex-2-ene
CID 162350663
1-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
CID 162350324
1-ethoxy-1-(1-ethoxy-8,8-dihexoxyoct-2-enoxy)-8,8-dihexoxyoct-2-ene
CID 162350665
1-[6-(6,6-dioctoxy-1-propoxyhex-2-enoxy)-1-octoxy-6-propoxyhex-4-enoxy]octane
CID 162350578
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1,6,6-triethoxy-1-(1,6,6-triethoxyhex-2-enoxy)hex-2-ene
CID 162350431

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane?
The IUPAC name of 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane (CID 162350456) is 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane.
What is the SMILES notation for 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane?
The canonical SMILES for 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane is CCCCCCCOC(CCC=CC(OCC)OC(C=CCCC(OCCCCCCC)OCCCCCCC)OCC)OCCCCCCC.
What is the InChIKey of 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane?
The InChIKey is MURNGVTVHXFOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O7/c1-7-13-17-21-29-37-47-41(48-38-30-22-18-14-8-2)33-25-27-35-43(45-11-5)51-44(46-12-6)36-28-26-34-42(49-39-31-23-19-15-9-3)50-40-32-24-20-16-10-4/h27-28,35-36,41-44H,7-26,29-34,37-40H2,1-6H3.
What are the key properties of 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane?
1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane has a molecular weight of 727.17 g/mol, XLogP of 13.00, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethoxy-6-(1-ethoxy-6,6-diheptoxyhex-2-enoxy)-1-heptoxyhex-4-enoxy]heptane is sourced from PubChem (CID 162350456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).