methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane

C41H91NO4 — CID 145328511

IUPACmethoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane
SMILESCCC.CCC.CCC.CCC.CCCCCCCCN(CCO)CCCCCC(=O)OC1CCC(CCCCC)CC1.COC
InChIInChI=1S/C27H53NO3.4C3H8.C2H6O/c1-3-5-7-8-9-13-21-28(23-24-29)22-14-10-12-16-27(30)31-26-19-17-25(18-20-26)15-11-6-4-2;5*1-3-2/h25-26,29H,3-24H2,1-2H3;4*3H2,1-2H3;1-2H3
InChIKeyOEOWMGOTXKWICT-UHFFFAOYSA-N
MW662.18 g/mol
LogP12.81
Rot. Bonds20

About methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane

methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane (PubChem CID 145328511) has the molecular formula C41H91NO4 and a molecular weight of 662.18 g/mol. Its IUPAC name is methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane.

Molecular Properties

Compound Namemethoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane
PubChem CID145328511
Molecular FormulaC41H91NO4
Molecular Weight662.18 g/mol
Exact Mass661.69
IUPAC Namemethoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane
SMILESCCC.CCC.CCC.CCC.CCCCCCCCN(CCO)CCCCCC(=O)OC1CCC(CCCCC)CC1.COC
InChIInChI=1S/C27H53NO3.4C3H8.C2H6O/c1-3-5-7-8-9-13-21-28(23-24-29)22-14-10-12-16-27(30)31-26-19-17-25(18-20-26)15-11-6-4-2;5*1-3-2/h25-26,29H,3-24H2,1-2H3;4*3H2,1-2H3;1-2H3
InChIKeyOEOWMGOTXKWICT-UHFFFAOYSA-N
XLogP12.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.18
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-pentylcyclohexyl) 7-[2-hydroxyethyl(propyl)amino]heptanoate
CID 129232936
hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
hexyl 8-[[8-(4-cyclohexylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278487
cyclopropyl decanoate
CID 154321154
methyl 8-[2-hydroxyethyl-[6-[methyl(octyl)amino]-6-oxohexyl]amino]octanoate;propane;undecane
CID 145328586
ethane;ethenol;formic acid;2-[hexadecyl-[5-(4-pentylcyclohexyl)pentyl]amino]ethanol
CID 176570765
heptadecan-9-yl 8-[2-hydroxyethyl-[8-(7-methoxy-7-oxoheptoxy)-8-oxooctyl]amino]-2-methyloctanoate;heptyl 10-[[6-(4-butylcyclohexyl)oxy-6-oxohexyl]-(2-hydroxyethyl)amino]decanoate;heptyl 10-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]decanoate;methyl 7-[8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoyloxy]octanoate;nonyl 8-[[8-(4-butylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 162015070
3-pentyloctyl 8-[[8-(3-hexyl-4-pentylcyclohexyl)oxy-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 177221731
heptadecan-9-yl 8-[(4-decan-2-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(4-oxo-4-pentadecan-7-yloxybutyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[4-oxo-4-(4-pentylcyclohexyl)oxybutyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-[6-oxo-6-(4-pentylcyclohexyl)oxyhexyl]amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(4-oxo-4-tetradecan-6-yloxybutyl)amino]octanoate;heptadecan-9-yl 8-[2-hydroxyethyl-(4-oxo-4-undecan-3-yloxybutyl)amino]octanoate;nonyl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162231426
methyl 12-bromododecanoate;methyl 12-[dodecyl(2-hydroxyethyl)amino]dodecanoate
CID 130236666
3-pentyloctyl 8-[2-hydroxyethyl-[8-(3-methylcyclopentyl)oxy-8-oxooctyl]amino]octanoate
CID 178085117

Frequently Asked Questions

What is the IUPAC name of methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane?
The IUPAC name of methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane (CID 145328511) is methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane.
What is the SMILES notation for methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane?
The canonical SMILES for methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane is CCC.CCC.CCC.CCC.CCCCCCCCN(CCO)CCCCCC(=O)OC1CCC(CCCCC)CC1.COC.
What is the InChIKey of methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane?
The InChIKey is OEOWMGOTXKWICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO3.4C3H8.C2H6O/c1-3-5-7-8-9-13-21-28(23-24-29)22-14-10-12-16-27(30)31-26-19-17-25(18-20-26)15-11-6-4-2;5*1-3-2/h25-26,29H,3-24H2,1-2H3;4*3H2,1-2H3;1-2H3.
What are the key properties of methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane?
methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane has a molecular weight of 662.18 g/mol, XLogP of 12.81, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;(4-pentylcyclohexyl) 6-[2-hydroxyethyl(octyl)amino]hexanoate;propane is sourced from PubChem (CID 145328511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).