3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

C48H95NO9 — CID 178070143

IUPAC3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCC(C)CCOC(CCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCC(OCCC(C)CCC)OCCC(C)CCC)OCCC(C)CCC
InChIInChI=1S/C48H95NO9/c1-9-19-41(5)25-35-55-47(56-36-26-42(6)20-10-2)29-39-53-45(51)23-15-13-17-31-49(33-34-50)32-18-14-16-24-46(52)54-40-30-48(57-37-27-43(7)21-11-3)58-38-28-44(8)22-12-4/h41-44,47-48,50H,9-40H2,1-8H3
InChIKeyMVACYIPSVKIHED-UHFFFAOYSA-N
MW830.29 g/mol
LogP11.29
Rot. Bonds44

About 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate

3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (PubChem CID 178070143) has the molecular formula C48H95NO9 and a molecular weight of 830.29 g/mol. Its IUPAC name is 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
PubChem CID178070143
Molecular FormulaC48H95NO9
Molecular Weight830.29 g/mol
Exact Mass829.70
IUPAC Name3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
SMILESCCCC(C)CCOC(CCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCC(OCCC(C)CCC)OCCC(C)CCC)OCCC(C)CCC
InChIInChI=1S/C48H95NO9/c1-9-19-41(5)25-35-55-47(56-36-26-42(6)20-10-2)29-39-53-45(51)23-15-13-17-31-49(33-34-50)32-18-14-16-24-46(52)54-40-30-48(57-37-27-43(7)21-11-3)58-38-28-44(8)22-12-4/h41-44,47-48,50H,9-40H2,1-8H3
InChIKeyMVACYIPSVKIHED-UHFFFAOYSA-N
XLogP11.29
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.29
LogP ≤ 511.29
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

10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070177
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
nonyl 8-[(8-heptan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697549
bis(5-hydroxy-3-methylpentyl) decanedioate
CID 175401307
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate (CID 178070143) is 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is CCCC(C)CCOC(CCOC(=O)CCCCCN(CCO)CCCCCC(=O)OCCC(OCCC(C)CCC)OCCC(C)CCC)OCCC(C)CCC.
What is the InChIKey of 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is MVACYIPSVKIHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO9/c1-9-19-41(5)25-35-55-47(56-36-26-42(6)20-10-2)29-39-53-45(51)23-15-13-17-31-49(33-34-50)32-18-14-16-24-46(52)54-40-30-48(57-37-27-43(7)21-11-3)58-38-28-44(8)22-12-4/h41-44,47-48,50H,9-40H2,1-8H3.
What are the key properties of 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate?
3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 830.29 g/mol, XLogP of 11.29, 44 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 178070143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).