7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate

C66H131NO9 — CID 167523726

IUPAC7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
SMILESCCCCCCCCCCOC(CCC(=O)OCCCCCCCN(CCCCO)CCCCCCCOC(=O)CCC(OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C66H131NO9/c1-5-9-13-17-21-25-33-45-59-73-65(74-60-46-34-26-22-18-14-10-6-2)51-49-63(69)71-57-43-37-29-31-39-53-67(55-41-42-56-68)54-40-32-30-38-44-58-72-64(70)50-52-66(75-61-47-35-27-23-19-15-11-7-3)76-62-48-36-28-24-20-16-12-8-4/h65-66,68H,5-62H2,1-4H3
InChIKeySFBHILSGTBSCLG-UHFFFAOYSA-N
MW1082.77 g/mol
LogP18.89
Rot. Bonds66

About 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate

7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate (PubChem CID 167523726) has the molecular formula C66H131NO9 and a molecular weight of 1082.77 g/mol. Its IUPAC name is 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate.

Molecular Properties

Compound Name7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
PubChem CID167523726
Molecular FormulaC66H131NO9
Molecular Weight1082.77 g/mol
Exact Mass1081.98
IUPAC Name7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
SMILESCCCCCCCCCCOC(CCC(=O)OCCCCCCCN(CCCCO)CCCCCCCOC(=O)CCC(OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C66H131NO9/c1-5-9-13-17-21-25-33-45-59-73-65(74-60-46-34-26-22-18-14-10-6-2)51-49-63(69)71-57-43-37-29-31-39-53-67(55-41-42-56-68)54-40-32-30-38-44-58-72-64(70)50-52-66(75-61-47-35-27-23-19-15-11-7-3)76-62-48-36-28-24-20-16-12-8-4/h65-66,68H,5-62H2,1-4H3
InChIKeySFBHILSGTBSCLG-UHFFFAOYSA-N
XLogP18.89
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds66
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.77
LogP ≤ 518.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106
8-[8-[4-[12-[4-[5-[5-(4,4-dioctoxybutanoyloxy)pentyl-(4-hydroxybutyl)amino]pentoxy]-1-octoxy-4-oxobutoxy]-6-methyl-5-propyldodecoxy]-4-octoxybutanoyl]oxyoctyl-(4-hydroxybutyl)amino]octyl 4,4-dioctoxybutanoate
CID 174157288
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
CID 178033113
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573

Frequently Asked Questions

What is the IUPAC name of 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate?
The IUPAC name of 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate (CID 167523726) is 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate.
What is the SMILES notation for 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate?
The canonical SMILES for 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate is CCCCCCCCCCOC(CCC(=O)OCCCCCCCN(CCCCO)CCCCCCCOC(=O)CCC(OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC.
What is the InChIKey of 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate?
The InChIKey is SFBHILSGTBSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H131NO9/c1-5-9-13-17-21-25-33-45-59-73-65(74-60-46-34-26-22-18-14-10-6-2)51-49-63(69)71-57-43-37-29-31-39-53-67(55-41-42-56-68)54-40-32-30-38-44-58-72-64(70)50-52-66(75-61-47-35-27-23-19-15-11-7-3)76-62-48-36-28-24-20-16-12-8-4/h65-66,68H,5-62H2,1-4H3.
What are the key properties of 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate?
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate has a molecular weight of 1082.77 g/mol, XLogP of 18.89, 66 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate is sourced from PubChem (CID 167523726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).