13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene

C60H118O7 — CID 163287819

IUPAC13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
SMILESCCCCCCCCCOC(C=CCCCCCCCCCC(OCCCC)OCCCC)OC(C=CCCCCCCCCCC(OCCCC)OCCCC)OCCCCCCCCC
InChIInChI=1S/C60H118O7/c1-7-13-19-21-33-39-45-55-65-59(49-43-37-31-27-23-25-29-35-41-47-57(61-51-15-9-3)62-52-16-10-4)67-60(66-56-46-40-34-22-20-14-8-2)50-44-38-32-28-24-26-30-36-42-48-58(63-53-17-11-5)64-54-18-12-6/h43-44,49-50,57-60H,7-42,45-48,51-56H2,1-6H3
InChIKeyLMNHWJRSSPBQOH-UHFFFAOYSA-N
MW951.60 g/mol
LogP19.24
Rot. Bonds58

About 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene

13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene (PubChem CID 163287819) has the molecular formula C60H118O7 and a molecular weight of 951.60 g/mol. Its IUPAC name is 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene.

Molecular Properties

Compound Name13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
PubChem CID163287819
Molecular FormulaC60H118O7
Molecular Weight951.60 g/mol
Exact Mass950.89
IUPAC Name13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
SMILESCCCCCCCCCOC(C=CCCCCCCCCCC(OCCCC)OCCCC)OC(C=CCCCCCCCCCC(OCCCC)OCCCC)OCCCCCCCCC
InChIInChI=1S/C60H118O7/c1-7-13-19-21-33-39-45-55-65-59(49-43-37-31-27-23-25-29-35-41-47-57(61-51-15-9-3)62-52-16-10-4)67-60(66-56-46-40-34-22-20-14-8-2)50-44-38-32-28-24-26-30-36-42-48-58(63-53-17-11-5)64-54-18-12-6/h43-44,49-50,57-60H,7-42,45-48,51-56H2,1-6H3
InChIKeyLMNHWJRSSPBQOH-UHFFFAOYSA-N
XLogP19.24
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds58
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.60
LogP ≤ 519.24
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
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
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-butoxy-1-(1-butoxy-6,6-dihexoxyhex-2-enoxy)-6,6-dihexoxyhex-2-ene
CID 162350324
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 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene?
The IUPAC name of 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene (CID 163287819) is 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene.
What is the SMILES notation for 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene?
The canonical SMILES for 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene is CCCCCCCCCOC(C=CCCCCCCCCCC(OCCCC)OCCCC)OC(C=CCCCCCCCCCC(OCCCC)OCCCC)OCCCCCCCCC.
What is the InChIKey of 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene?
The InChIKey is LMNHWJRSSPBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118O7/c1-7-13-19-21-33-39-45-55-65-59(49-43-37-31-27-23-25-29-35-41-47-57(61-51-15-9-3)62-52-16-10-4)67-60(66-56-46-40-34-22-20-14-8-2)50-44-38-32-28-24-26-30-36-42-48-58(63-53-17-11-5)64-54-18-12-6/h43-44,49-50,57-60H,7-42,45-48,51-56H2,1-6H3.
What are the key properties of 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene?
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene has a molecular weight of 951.60 g/mol, XLogP of 19.24, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene is sourced from PubChem (CID 163287819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).