1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene

C66H130O7 — CID 163287830

IUPAC1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
SMILESCCCCCCCCCCOC(C=CCCCCCCCCCC(OCCCCC)OCCCCC)OC(C=CCCCCCCCCCC(OCCCCC)OCCCCC)OCCCCCCCCCC
InChIInChI=1S/C66H130O7/c1-7-13-19-21-23-35-41-51-61-71-65(55-45-39-33-29-25-27-31-37-43-53-63(67-57-47-15-9-3)68-58-48-16-10-4)73-66(72-62-52-42-36-24-22-20-14-8-2)56-46-40-34-30-26-28-32-38-44-54-64(69-59-49-17-11-5)70-60-50-18-12-6/h45-46,55-56,63-66H,7-44,47-54,57-62H2,1-6H3
InChIKeyXSUGSMRAUVDSJB-UHFFFAOYSA-N
MW1035.76 g/mol
LogP21.58
Rot. Bonds64

About 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene

1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene (PubChem CID 163287830) has the molecular formula C66H130O7 and a molecular weight of 1035.76 g/mol. Its IUPAC name is 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene.

Molecular Properties

Compound Name1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
PubChem CID163287830
Molecular FormulaC66H130O7
Molecular Weight1035.76 g/mol
Exact Mass1034.98
IUPAC Name1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
SMILESCCCCCCCCCCOC(C=CCCCCCCCCCC(OCCCCC)OCCCCC)OC(C=CCCCCCCCCCC(OCCCCC)OCCCCC)OCCCCCCCCCC
InChIInChI=1S/C66H130O7/c1-7-13-19-21-23-35-41-51-61-71-65(55-45-39-33-29-25-27-31-37-43-53-63(67-57-47-15-9-3)68-58-48-16-10-4)73-66(72-62-52-42-36-24-22-20-14-8-2)56-46-40-34-30-26-28-32-38-44-54-64(69-59-49-17-11-5)70-60-50-18-12-6/h45-46,55-56,63-66H,7-44,47-54,57-62H2,1-6H3
InChIKeyXSUGSMRAUVDSJB-UHFFFAOYSA-N
XLogP21.58
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds64
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.76
LogP ≤ 521.58
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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Launch Full Analysis

Related Compounds

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-(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
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
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
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
12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene
CID 162350514
1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
CID 163287735

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene?
The IUPAC name of 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene (CID 163287830) is 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene.
What is the SMILES notation for 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene?
The canonical SMILES for 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene is CCCCCCCCCCOC(C=CCCCCCCCCCC(OCCCCC)OCCCCC)OC(C=CCCCCCCCCCC(OCCCCC)OCCCCC)OCCCCCCCCCC.
What is the InChIKey of 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene?
The InChIKey is XSUGSMRAUVDSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130O7/c1-7-13-19-21-23-35-41-51-61-71-65(55-45-39-33-29-25-27-31-37-43-53-63(67-57-47-15-9-3)68-58-48-16-10-4)73-66(72-62-52-42-36-24-22-20-14-8-2)56-46-40-34-30-26-28-32-38-44-54-64(69-59-49-17-11-5)70-60-50-18-12-6/h45-46,55-56,63-66H,7-44,47-54,57-62H2,1-6H3.
What are the key properties of 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene?
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene has a molecular weight of 1035.76 g/mol, XLogP of 21.58, 64 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene is sourced from PubChem (CID 163287830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).