1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene

C44H86O7 — CID 163287744

IUPAC1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
SMILESCCCOC(C=CCCCCCCCCCCCC(OCC)OCC)OC(C=CCCCCCCCCCCCC(OCC)OCC)OCCC
InChIInChI=1S/C44H86O7/c1-7-39-49-43(37-33-29-25-21-17-13-15-19-23-27-31-35-41(45-9-3)46-10-4)51-44(50-40-8-2)38-34-30-26-22-18-14-16-20-24-28-32-36-42(47-11-5)48-12-6/h33-34,37-38,41-44H,7-32,35-36,39-40H2,1-6H3
InChIKeyONMZLBXEVSABKY-UHFFFAOYSA-N
MW727.16 g/mol
LogP13.00
Rot. Bonds42

About 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene

1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene (PubChem CID 163287744) has the molecular formula C44H86O7 and a molecular weight of 727.16 g/mol. Its IUPAC name is 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene.

Molecular Properties

Compound Name1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
PubChem CID163287744
Molecular FormulaC44H86O7
Molecular Weight727.16 g/mol
Exact Mass726.64
IUPAC Name1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
SMILESCCCOC(C=CCCCCCCCCCCCC(OCC)OCC)OC(C=CCCCCCCCCCCCC(OCC)OCC)OCCC
InChIInChI=1S/C44H86O7/c1-7-39-49-43(37-33-29-25-21-17-13-15-19-23-27-31-35-41(45-9-3)46-10-4)51-44(50-40-8-2)38-34-30-26-22-18-14-16-20-24-28-32-36-42(47-11-5)48-12-6/h33-34,37-38,41-44H,7-32,35-36,39-40H2,1-6H3
InChIKeyONMZLBXEVSABKY-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 ≤ 500727.16
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-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
CID 163287964
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774
1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
CID 163287687
1,8,8-triethoxy-1-(1,8,8-triethoxyoct-2-enoxy)oct-2-ene
CID 162350652
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-ethoxy-1-(1-ethoxy-8,8-dihexoxyoct-2-enoxy)-8,8-dihexoxyoct-2-ene
CID 162350665
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822

Frequently Asked Questions

What is the IUPAC name of 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene?
The IUPAC name of 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene (CID 163287744) is 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene.
What is the SMILES notation for 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene?
The canonical SMILES for 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene is CCCOC(C=CCCCCCCCCCCCC(OCC)OCC)OC(C=CCCCCCCCCCCCC(OCC)OCC)OCCC.
What is the InChIKey of 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene?
The InChIKey is ONMZLBXEVSABKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O7/c1-7-39-49-43(37-33-29-25-21-17-13-15-19-23-27-31-35-41(45-9-3)46-10-4)51-44(50-40-8-2)38-34-30-26-22-18-14-16-20-24-28-32-36-42(47-11-5)48-12-6/h33-34,37-38,41-44H,7-32,35-36,39-40H2,1-6H3.
What are the key properties of 1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene?
1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene has a molecular weight of 727.16 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-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene is sourced from PubChem (CID 163287744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).