1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene

C64H126O7 — CID 163287978

IUPAC1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
SMILESCCCCCCCCOC(CCCCCCCCCC=CC(OCCC)OC(C=CCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC
InChIInChI=1S/C64H126O7/c1-7-13-17-21-39-47-57-67-61(68-58-48-40-22-18-14-8-2)51-43-35-31-27-25-29-33-37-45-53-63(65-55-11-5)71-64(66-56-12-6)54-46-38-34-30-26-28-32-36-44-52-62(69-59-49-41-23-19-15-9-3)70-60-50-42-24-20-16-10-4/h45-46,53-54,61-64H,7-44,47-52,55-60H2,1-6H3
InChIKeyGEQPFJLJVGUAMZ-UHFFFAOYSA-N
MW1007.70 g/mol
LogP20.80
Rot. Bonds62

About 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene

1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene (PubChem CID 163287978) has the molecular formula C64H126O7 and a molecular weight of 1007.70 g/mol. Its IUPAC name is 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene.

Molecular Properties

Compound Name1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
PubChem CID163287978
Molecular FormulaC64H126O7
Molecular Weight1007.70 g/mol
Exact Mass1006.95
IUPAC Name1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
SMILESCCCCCCCCOC(CCCCCCCCCC=CC(OCCC)OC(C=CCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC
InChIInChI=1S/C64H126O7/c1-7-13-17-21-39-47-57-67-61(68-58-48-40-22-18-14-8-2)51-43-35-31-27-25-29-33-37-45-53-63(65-55-11-5)71-64(66-56-12-6)54-46-38-34-30-26-28-32-36-44-52-62(69-59-49-41-23-19-15-9-3)70-60-50-42-24-20-16-10-4/h45-46,53-54,61-64H,7-44,47-52,55-60H2,1-6H3
InChIKeyGEQPFJLJVGUAMZ-UHFFFAOYSA-N
XLogP20.80
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds62
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.70
LogP ≤ 520.80
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-[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
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
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-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-[1-decoxy-8-(8,8-didecoxy-1-methoxyoct-2-enoxy)-8-methoxyoct-6-enoxy]decane
CID 162350322

Frequently Asked Questions

What is the IUPAC name of 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene?
The IUPAC name of 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene (CID 163287978) is 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene.
What is the SMILES notation for 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene?
The canonical SMILES for 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene is CCCCCCCCOC(CCCCCCCCCC=CC(OCCC)OC(C=CCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC.
What is the InChIKey of 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene?
The InChIKey is GEQPFJLJVGUAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H126O7/c1-7-13-17-21-39-47-57-67-61(68-58-48-40-22-18-14-8-2)51-43-35-31-27-25-29-33-37-45-53-63(65-55-11-5)71-64(66-56-12-6)54-46-38-34-30-26-28-32-36-44-52-62(69-59-49-41-23-19-15-9-3)70-60-50-42-24-20-16-10-4/h45-46,53-54,61-64H,7-44,47-52,55-60H2,1-6H3.
What are the key properties of 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene?
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene has a molecular weight of 1007.70 g/mol, XLogP of 20.80, 62 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene is sourced from PubChem (CID 163287978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).