1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene

C72H142O7 — CID 163287987

IUPAC1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
SMILESCCCCCCCCOC(CCCCCCCCCCCC=CC(OCCCCC)OC(C=CCCCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCCCC)OCCCCCCCC
InChIInChI=1S/C72H142O7/c1-7-13-19-23-45-55-65-73-69(74-66-56-46-24-20-14-8-2)59-49-41-37-33-29-27-31-35-39-43-51-61-71(77-63-53-17-11-5)79-72(78-64-54-18-12-6)62-52-44-40-36-32-28-30-34-38-42-50-60-70(75-67-57-47-25-21-15-9-3)76-68-58-48-26-22-16-10-4/h51-52,61-62,69-72H,7-50,53-60,63-68H2,1-6H3
InChIKeyZEXRJANWJNIGSF-UHFFFAOYSA-N
MW1119.92 g/mol
LogP23.92
Rot. Bonds70

About 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene

1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene (PubChem CID 163287987) has the molecular formula C72H142O7 and a molecular weight of 1119.92 g/mol. Its IUPAC name is 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene.

Molecular Properties

Compound Name1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
PubChem CID163287987
Molecular FormulaC72H142O7
Molecular Weight1119.92 g/mol
Exact Mass1119.08
IUPAC Name1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
SMILESCCCCCCCCOC(CCCCCCCCCCCC=CC(OCCCCC)OC(C=CCCCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCCCC)OCCCCCCCC
InChIInChI=1S/C72H142O7/c1-7-13-19-23-45-55-65-73-69(74-66-56-46-24-20-14-8-2)59-49-41-37-33-29-27-31-35-39-43-51-61-71(77-63-53-17-11-5)79-72(78-64-54-18-12-6)62-52-44-40-36-32-28-30-34-38-42-50-60-70(75-67-57-47-25-21-15-9-3)76-68-58-48-26-22-16-10-4/h51-52,61-62,69-72H,7-50,53-60,63-68H2,1-6H3
InChIKeyZEXRJANWJNIGSF-UHFFFAOYSA-N
XLogP23.92
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds70
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.92
LogP ≤ 523.92
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'}

Analyze 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene with MolForge

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Related Compounds

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-(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
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-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
CID 163287779

Frequently Asked Questions

What is the IUPAC name of 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene?
The IUPAC name of 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene (CID 163287987) is 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene.
What is the SMILES notation for 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene?
The canonical SMILES for 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene is CCCCCCCCOC(CCCCCCCCCCCC=CC(OCCCCC)OC(C=CCCCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCCCC)OCCCCCCCC.
What is the InChIKey of 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene?
The InChIKey is ZEXRJANWJNIGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H142O7/c1-7-13-19-23-45-55-65-73-69(74-66-56-46-24-20-14-8-2)59-49-41-37-33-29-27-31-35-39-43-51-61-71(77-63-53-17-11-5)79-72(78-64-54-18-12-6)62-52-44-40-36-32-28-30-34-38-42-50-60-70(75-67-57-47-25-21-15-9-3)76-68-58-48-26-22-16-10-4/h51-52,61-62,69-72H,7-50,53-60,63-68H2,1-6H3.
What are the key properties of 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene?
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene has a molecular weight of 1119.92 g/mol, XLogP of 23.92, 70 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene is sourced from PubChem (CID 163287987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).