[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate

C54H91NO12 — CID 169057635

IUPAC[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
SMILESCC1CCC(CCC(=O)OCC(COC(=O)CCNCCC(=O)OCC(COC(=O)CCC2CCC(C)CC2)COC(=O)CCC2CCC(C)CC2)COC(=O)CCC2CCC(C)CC2)CC1
InChIInChI=1S/C54H91NO12/c1-39-5-13-43(14-6-39)21-25-49(56)62-33-47(34-63-50(57)26-22-44-15-7-40(2)8-16-44)37-66-53(60)29-31-55-32-30-54(61)67-38-48(35-64-51(58)27-23-45-17-9-41(3)10-18-45)36-65-52(59)28-24-46-19-11-42(4)12-20-46/h39-48,55H,5-38H2,1-4H3
InChIKeyGWJQRAXSQTXBDY-UHFFFAOYSA-N
MW946.32 g/mol
LogP10.27
Rot. Bonds30

About [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate

[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate (PubChem CID 169057635) has the molecular formula C54H91NO12 and a molecular weight of 946.32 g/mol. Its IUPAC name is [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate.

Molecular Properties

Compound Name[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
PubChem CID169057635
Molecular FormulaC54H91NO12
Molecular Weight946.32 g/mol
Exact Mass945.65
IUPAC Name[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
SMILESCC1CCC(CCC(=O)OCC(COC(=O)CCNCCC(=O)OCC(COC(=O)CCC2CCC(C)CC2)COC(=O)CCC2CCC(C)CC2)COC(=O)CCC2CCC(C)CC2)CC1
InChIInChI=1S/C54H91NO12/c1-39-5-13-43(14-6-39)21-25-49(56)62-33-47(34-63-50(57)26-22-44-15-7-40(2)8-16-44)37-66-53(60)29-31-55-32-30-54(61)67-38-48(35-64-51(58)27-23-45-17-9-41(3)10-18-45)36-65-52(59)28-24-46-19-11-42(4)12-20-46/h39-48,55H,5-38H2,1-4H3
InChIKeyGWJQRAXSQTXBDY-UHFFFAOYSA-N
XLogP10.27
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.32
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate with MolForge

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Related Compounds

[2-(butoxymethyl)-3-[3-(4-methylcyclohexyl)propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate
CID 172522179
tert-butyl 3-[2-(4-methylcyclohexyl)ethylamino]propanoate
CID 103252764
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
2-cyclopropylethyl 3-(propan-2-ylamino)propanoate
CID 106202501
ethyl 3-(2-cyclohexylethylamino)propanoate
CID 60920953
3-(butylamino)propyl 3-cyclohexylpropanoate
CID 82532321
propyl 3-(4-ethylcyclohexyl)propanoate
CID 59863738
N-tert-butyl-3-[(4-methylcyclohexyl)methylamino]propanamide
CID 112688557
ethyl 3-[(4-ethylcyclohexyl)methylamino]propanoate
CID 54880898
tert-butyl 2-[(4-methylcyclohexyl)methylamino]acetate
CID 63243388
2-aminoethyl 3-cyclopropylpropanoate
CID 174465831
propyl 3-cyclopentylpropanoate
CID 43389546

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
The IUPAC name of [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate (CID 169057635) is [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate.
What is the SMILES notation for [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
The canonical SMILES for [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate is CC1CCC(CCC(=O)OCC(COC(=O)CCNCCC(=O)OCC(COC(=O)CCC2CCC(C)CC2)COC(=O)CCC2CCC(C)CC2)COC(=O)CCC2CCC(C)CC2)CC1.
What is the InChIKey of [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
The InChIKey is GWJQRAXSQTXBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H91NO12/c1-39-5-13-43(14-6-39)21-25-49(56)62-33-47(34-63-50(57)26-22-44-15-7-40(2)8-16-44)37-66-53(60)29-31-55-32-30-54(61)67-38-48(35-64-51(58)27-23-45-17-9-41(3)10-18-45)36-65-52(59)28-24-46-19-11-42(4)12-20-46/h39-48,55H,5-38H2,1-4H3.
What are the key properties of [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate?
[2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate has a molecular weight of 946.32 g/mol, XLogP of 10.27, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methylcyclohexyl)propanoyloxymethyl]-3-[3-[[3-[3-[3-(4-methylcyclohexyl)propanoyloxy]-2-[3-(4-methylcyclohexyl)propanoyloxymethyl]propoxy]-3-oxopropyl]amino]propanoyloxy]propyl] 3-(4-methylcyclohexyl)propanoate is sourced from PubChem (CID 169057635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).