3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol

C88H162O8 — CID 15487025

IUPAC3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCCCCCCCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C88H162O8/c1-75(2)43-37-45-77(5)47-39-49-79(7)51-41-53-81(9)63-69-95-87(71-89)73-91-65-33-29-25-21-17-13-11-15-19-23-27-31-35-67-93-85-59-55-83(56-60-85)84-57-61-86(62-58-84)94-68-36-32-28-24-20-16-12-14-18-22-26-30-34-66-92-74-88(72-90)96-70-64-82(10)54-42-52-80(8)50-40-48-78(6)46-38-44-76(3)4/h55-62,75-82,87-90H,11-54,63-74H2,1-10H3
InChIKeyONXOQQUGNIHTON-UHFFFAOYSA-N
MW1348.26 g/mol
LogP25.97
Rot. Bonds73

About 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol

3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol (PubChem CID 15487025) has the molecular formula C88H162O8 and a molecular weight of 1348.26 g/mol. Its IUPAC name is 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol.

Molecular Properties

Compound Name3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
PubChem CID15487025
Molecular FormulaC88H162O8
Molecular Weight1348.26 g/mol
Exact Mass1347.23
IUPAC Name3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCCCCCCCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C88H162O8/c1-75(2)43-37-45-77(5)47-39-49-79(7)51-41-53-81(9)63-69-95-87(71-89)73-91-65-33-29-25-21-17-13-11-15-19-23-27-31-35-67-93-85-59-55-83(56-60-85)84-57-61-86(62-58-84)94-68-36-32-28-24-20-16-12-14-18-22-26-30-34-66-92-74-88(72-90)96-70-64-82(10)54-42-52-80(8)50-40-48-78(6)46-38-44-76(3)4/h55-62,75-82,87-90H,11-54,63-74H2,1-10H3
InChIKeyONXOQQUGNIHTON-UHFFFAOYSA-N
XLogP25.97
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds73
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.26
LogP ≤ 525.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol with MolForge

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Related Compounds

3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
3-non-8-enoxy-2-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
CID 168868394
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
(2R)-2-[(3S)-3-methylhexadecoxy]-3-pentadecoxypropan-1-ol
CID 42626796
1-decoxy-4-[4-(5-decoxy-3-methylpentoxy)phenyl]benzene
CID 162476675
1-(5-decoxy-3-methylpentoxy)-4-[4-(5-decoxypentoxy)phenyl]benzene
CID 162476664
3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
CID 67744686
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
CID 18177604
1-[(2R)-1-butoxypropan-2-yl]oxy-4-(4-octoxyphenyl)benzene
CID 14418859
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059

Frequently Asked Questions

What is the IUPAC name of 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol?
The IUPAC name of 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol (CID 15487025) is 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol.
What is the SMILES notation for 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol?
The canonical SMILES for 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCCCCCCCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCCCCCCCCCOCC(CO)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)cc2)cc1.
What is the InChIKey of 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol?
The InChIKey is ONXOQQUGNIHTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H162O8/c1-75(2)43-37-45-77(5)47-39-49-79(7)51-41-53-81(9)63-69-95-87(71-89)73-91-65-33-29-25-21-17-13-11-15-19-23-27-31-35-67-93-85-59-55-83(56-60-85)84-57-61-86(62-58-84)94-68-36-32-28-24-20-16-12-14-18-22-26-30-34-66-92-74-88(72-90)96-70-64-82(10)54-42-52-80(8)50-40-48-78(6)46-38-44-76(3)4/h55-62,75-82,87-90H,11-54,63-74H2,1-10H3.
What are the key properties of 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol?
3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol has a molecular weight of 1348.26 g/mol, XLogP of 25.97, 73 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol is sourced from PubChem (CID 15487025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).