6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate

C65H119NO9 — CID 178085149

IUPAC6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate
SMILESCCC1CC1CCC(C)CCOC(CCC(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)CCC(OCCC(C)CCC1CC1C)OCCC1CC1CC1CC1)OCCC(C)CCC1CC1CC
InChIInChI=1S/C65H119NO9/c1-7-55-47-58(55)25-20-51(4)32-42-72-64(73-43-33-52(5)21-26-59-48-56(59)8-2)29-27-62(68)70-39-17-11-9-13-35-66(37-15-16-38-67)36-14-10-12-18-40-71-63(69)28-30-65(74-41-31-50(3)19-24-57-45-53(57)6)75-44-34-60-49-61(60)46-54-22-23-54/h50-61,64-65,67H,7-49H2,1-6H3
InChIKeyVSQMVBDLHZJNGM-UHFFFAOYSA-N
MW1058.66 g/mol
LogP15.54
Rot. Bonds53

About 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate

6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate (PubChem CID 178085149) has the molecular formula C65H119NO9 and a molecular weight of 1058.66 g/mol. Its IUPAC name is 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate.

Molecular Properties

Compound Name6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate
PubChem CID178085149
Molecular FormulaC65H119NO9
Molecular Weight1058.66 g/mol
Exact Mass1057.89
IUPAC Name6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate
SMILESCCC1CC1CCC(C)CCOC(CCC(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)CCC(OCCC(C)CCC1CC1C)OCCC1CC1CC1CC1)OCCC(C)CCC1CC1CC
InChIInChI=1S/C65H119NO9/c1-7-55-47-58(55)25-20-51(4)32-42-72-64(73-43-33-52(5)21-26-59-48-56(59)8-2)29-27-62(68)70-39-17-11-9-13-35-66(37-15-16-38-67)36-14-10-12-18-40-71-63(69)28-30-65(74-41-31-50(3)19-24-57-45-53(57)6)75-44-34-60-49-61(60)46-54-22-23-54/h50-61,64-65,67H,7-49H2,1-6H3
InChIKeyVSQMVBDLHZJNGM-UHFFFAOYSA-N
XLogP15.54
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.66
LogP ≤ 515.54
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'}

Analyze 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate with MolForge

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Related Compounds

7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
undecyl 6-[[6-[3,3-bis(2-cyclohexylethoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070177
3,3-bis(3-methylhexoxy)propyl 6-[[6-[3,3-bis(3-methylhexoxy)propoxy]-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178070143
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
9-[9-(4-cyclopropyl-4-nonoxybutanoyl)oxynonyl-(4-hydroxybutyl)amino]nonyl 4-cyclopropyl-4-nonoxybutanoate;bis(decane)
CID 178033113
8-[8-[5,5-di(nonoxy)pent-1-en-2-yloxy]octyl-(4-hydroxybutyl)amino]octyl 4,4-di(nonoxy)butanoate
CID 178033106
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523648
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
4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
6-hydroxyhexyl 3-[4-hydroxybutyl(3-methylbutyl)amino]propanoate
CID 138538334
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate?
The IUPAC name of 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate (CID 178085149) is 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate.
What is the SMILES notation for 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate?
The canonical SMILES for 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate is CCC1CC1CCC(C)CCOC(CCC(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)CCC(OCCC(C)CCC1CC1C)OCCC1CC1CC1CC1)OCCC(C)CCC1CC1CC.
What is the InChIKey of 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate?
The InChIKey is VSQMVBDLHZJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H119NO9/c1-7-55-47-58(55)25-20-51(4)32-42-72-64(73-43-33-52(5)21-26-59-48-56(59)8-2)29-27-62(68)70-39-17-11-9-13-35-66(37-15-16-38-67)36-14-10-12-18-40-71-63(69)28-30-65(74-41-31-50(3)19-24-57-45-53(57)6)75-44-34-60-49-61(60)46-54-22-23-54/h50-61,64-65,67H,7-49H2,1-6H3.
What are the key properties of 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate?
6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate has a molecular weight of 1058.66 g/mol, XLogP of 15.54, 53 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[4,4-bis[5-(2-ethylcyclopropyl)-3-methylpentoxy]butanoyloxy]hexyl-(4-hydroxybutyl)amino]hexyl 4-[2-[2-(cyclopropylmethyl)cyclopropyl]ethoxy]-4-[3-methyl-5-(2-methylcyclopropyl)pentoxy]butanoate is sourced from PubChem (CID 178085149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).