1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane

C68H138O7 — CID 175225222

IUPAC1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
SMILESCCCCCCCCOC(CCCCCCCCCCCCCC(OCCC)OC(CCCCCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC
InChIInChI=1S/C68H138O7/c1-7-13-17-21-43-51-61-71-65(72-62-52-44-22-18-14-8-2)55-47-39-35-31-27-25-29-33-37-41-49-57-67(69-59-11-5)75-68(70-60-12-6)58-50-42-38-34-30-26-28-32-36-40-48-56-66(73-63-53-45-23-19-15-9-3)74-64-54-46-24-20-16-10-4/h65-68H,7-64H2,1-6H3
InChIKeyHOIUJLBYFQRCRF-UHFFFAOYSA-N
MW1067.84 g/mol
LogP22.81
Rot. Bonds68

About 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane

1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane (PubChem CID 175225222) has the molecular formula C68H138O7 and a molecular weight of 1067.84 g/mol. Its IUPAC name is 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane.

Molecular Properties

Compound Name1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
PubChem CID175225222
Molecular FormulaC68H138O7
Molecular Weight1067.84 g/mol
Exact Mass1067.04
IUPAC Name1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
SMILESCCCCCCCCOC(CCCCCCCCCCCCCC(OCCC)OC(CCCCCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC
InChIInChI=1S/C68H138O7/c1-7-13-17-21-43-51-61-71-65(72-62-52-44-22-18-14-8-2)55-47-39-35-31-27-25-29-33-37-41-49-57-67(69-59-11-5)75-68(70-60-12-6)58-50-42-38-34-30-26-28-32-36-40-48-56-66(73-63-53-45-23-19-15-9-3)74-64-54-46-24-20-16-10-4/h65-68H,7-64H2,1-6H3
InChIKeyHOIUJLBYFQRCRF-UHFFFAOYSA-N
XLogP22.81
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds68
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.84
LogP ≤ 522.81
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'}

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Related Compounds

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CID 54557001
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CID 171428766
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
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CID 175168734
(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
CID 162350463
1-(1-propoxypropoxy)hexane
CID 89482622
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
4,4-dioctadecoxybutan-1-amine
CID 87498240

Frequently Asked Questions

What is the IUPAC name of 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane?
The IUPAC name of 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane (CID 175225222) is 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane.
What is the SMILES notation for 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane?
The canonical SMILES for 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane is CCCCCCCCOC(CCCCCCCCCCCCCC(OCCC)OC(CCCCCCCCCCCCCC(OCCCCCCCC)OCCCCCCCC)OCCC)OCCCCCCCC.
What is the InChIKey of 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane?
The InChIKey is HOIUJLBYFQRCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H138O7/c1-7-13-17-21-43-51-61-71-65(72-62-52-44-22-18-14-8-2)55-47-39-35-31-27-25-29-33-37-41-49-57-67(69-59-11-5)75-68(70-60-12-6)58-50-42-38-34-30-26-28-32-36-40-48-56-66(73-63-53-45-23-19-15-9-3)74-64-54-46-24-20-16-10-4/h65-68H,7-64H2,1-6H3.
What are the key properties of 1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane?
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane has a molecular weight of 1067.84 g/mol, XLogP of 22.81, 68 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-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane is sourced from PubChem (CID 175225222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).