2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate

C75H130N2O16 — CID 169000885

IUPAC2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate
SMILESCC(C)CCCC1CCC(C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CC(C)N(CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CC1
InChIInChI=1S/C75H130N2O16/c1-55(2)14-10-18-60-22-30-64(31-23-60)72(82)90-50-46-86-68(78)38-42-76(43-39-69(79)87-47-51-91-73(83)65-32-24-61(25-33-65)19-11-15-56(3)4)54-59(9)77(44-40-70(80)88-48-52-92-74(84)66-34-26-62(27-35-66)20-12-16-57(5)6)45-41-71(81)89-49-53-93-75(85)67-36-28-63(29-37-67)21-13-17-58(7)8/h55-67H,10-54H2,1-9H3
InChIKeyDIFIMKCTNYSDQW-UHFFFAOYSA-N
MW1315.86 g/mol
LogP14.42
Rot. Bonds47

About 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate

2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate (PubChem CID 169000885) has the molecular formula C75H130N2O16 and a molecular weight of 1315.86 g/mol. Its IUPAC name is 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate
PubChem CID169000885
Molecular FormulaC75H130N2O16
Molecular Weight1315.86 g/mol
Exact Mass1314.94
IUPAC Name2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate
SMILESCC(C)CCCC1CCC(C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CC(C)N(CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CC1
InChIInChI=1S/C75H130N2O16/c1-55(2)14-10-18-60-22-30-64(31-23-60)72(82)90-50-46-86-68(78)38-42-76(43-39-69(79)87-47-51-91-73(83)65-32-24-61(25-33-65)19-11-15-56(3)4)54-59(9)77(44-40-70(80)88-48-52-92-74(84)66-34-26-62(27-35-66)20-12-16-57(5)6)45-41-71(81)89-49-53-93-75(85)67-36-28-63(29-37-67)21-13-17-58(7)8/h55-67H,10-54H2,1-9H3
InChIKeyDIFIMKCTNYSDQW-UHFFFAOYSA-N
XLogP14.42
TPSA216.88 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.86
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[3-[[3-[2-[4-(4,8-dimethylnonyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]-[3-[2-[1-[4-(4,8-dimethylnonyl)cyclohexyl]ethenoxy]ethoxy]-3-oxopropyl]amino]propyl-methylamino]propyl]amino]butyl 4-(4,8-dimethylnonyl)cyclohexane-1-carboxylate
CID 170059807
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
decyl 3-[(3-decoxy-3-oxopropyl)-[2-[(3-decoxy-3-oxopropyl)-(3-methoxy-3-oxopropyl)amino]propyl]amino]propanoate
CID 90207635
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850
4-methylpentyl cyclopentanecarboxylate
CID 566242
4-methylpentyl 3-[3,4-bis[3-(4-methylpentoxy)-3-oxopropyl]cyclohexyl]propanoate
CID 156758333

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The IUPAC name of 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate (CID 169000885) is 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate is CC(C)CCCC1CCC(C(=O)OCCOC(=O)CCN(CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CC(C)N(CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CCC(=O)OCCOC(=O)C2CCC(CCCC(C)C)CC2)CC1.
What is the InChIKey of 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The InChIKey is DIFIMKCTNYSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H130N2O16/c1-55(2)14-10-18-60-22-30-64(31-23-60)72(82)90-50-46-86-68(78)38-42-76(43-39-69(79)87-47-51-91-73(83)65-32-24-61(25-33-65)19-11-15-56(3)4)54-59(9)77(44-40-70(80)88-48-52-92-74(84)66-34-26-62(27-35-66)20-12-16-57(5)6)45-41-71(81)89-49-53-93-75(85)67-36-28-63(29-37-67)21-13-17-58(7)8/h55-67H,10-54H2,1-9H3.
What are the key properties of 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate?
2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate has a molecular weight of 1315.86 g/mol, XLogP of 14.42, 47 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[bis[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propyl-[3-[2-[4-(4-methylpentyl)cyclohexanecarbonyl]oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 4-(4-methylpentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 169000885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).