6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate

C27H47NO9 — CID 159405637

IUPAC6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCCOCCOC(=O)CCC1(C)CC(NC(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C27H47NO9/c1-6-34-22(29)10-8-9-11-23(30)36-16-14-33-15-17-37-24(31)12-13-27(5)19-21(18-26(3,4)20-27)28-25(32)35-7-2/h21H,6-20H2,1-5H3,(H,28,32)
InChIKeyWHMROPOJUPLNPZ-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.32
Rot. Bonds17

About 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate

6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate (PubChem CID 159405637) has the molecular formula C27H47NO9 and a molecular weight of 529.67 g/mol. Its IUPAC name is 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate.

Molecular Properties

Compound Name6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate
PubChem CID159405637
Molecular FormulaC27H47NO9
Molecular Weight529.67 g/mol
Exact Mass529.33
IUPAC Name6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate
SMILESCCOC(=O)CCCCC(=O)OCCOCCOC(=O)CCC1(C)CC(NC(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C27H47NO9/c1-6-34-22(29)10-8-9-11-23(30)36-16-14-33-15-17-37-24(31)12-13-27(5)19-21(18-26(3,4)20-27)28-25(32)35-7-2/h21H,6-20H2,1-5H3,(H,28,32)
InChIKeyWHMROPOJUPLNPZ-UHFFFAOYSA-N
XLogP4.32
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate with MolForge

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Related Compounds

ethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 177172278
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
ethyl 2-[2-[[3-[3-[3-[5-[2-(2-ethoxycarbonylprop-2-enylsulfanyl)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoyloxymethoxy]-3-oxopropyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethylsulfanylmethyl]prop-2-enoate
CID 163418289
2-[3-[5-[[2-[[[dimethyl-[3-[2-[[3,3,5-trimethyl-5-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]cyclohexyl]carbamoyloxy]ethoxy]propyl]silyl]oxy-dimethylsilyl]methyl-dimethylsilyl]acetyl]amino]-1,3,3-trimethylcyclohexyl]propanoyloxy]ethyl 2-methylprop-2-enoate;methane
CID 159101024
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
1,5-diazabicyclo[3.2.2]nonan-2-yl 3-[5-(1,5-diazabicyclo[3.2.2]nonan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoate;1,5-diazabicyclo[3.2.2]nonan-2-yl 3-[5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoate;1,4-diazabicyclo[2.2.2]octan-2-ylmethyl 3-[5-(1,5-diazabicyclo[3.2.2]nonan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoate;1,4-diazabicyclo[2.2.2]octan-2-ylmethyl 8-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)octanoate;1,4-diazabicyclo[2.2.2]octan-2-ylmethyl 3-[5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoate;1,4-diazabicyclo[2.2.2]octan-2-ylmethyl 3-[5-[2-[2-(dimethylamino)ethoxy]ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]propanoate;2-[2-(dimethylamino)ethoxy]ethyl 8-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)octanoate;2-[2-(dimethylamino)ethoxy]ethyl 3-[5-(1,4-diazabicyclo[2.2.2]octan-2-ylmethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoate
CID 160957712
2-[3-[[methoxy(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 6-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]hexanoate
CID 177065437
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[8-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]octoxy]benzoate
CID 163961209
hexadecyl-[2-[2-[[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethoxy]ethyl]-dimethylazanium
CID 170651561
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240411
2-[[3-[[[6,8-dioxo-13-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]tridecoxy]carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177065449

Frequently Asked Questions

What is the IUPAC name of 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate?
The IUPAC name of 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate (CID 159405637) is 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate.
What is the SMILES notation for 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate?
The canonical SMILES for 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate is CCOC(=O)CCCCC(=O)OCCOCCOC(=O)CCC1(C)CC(NC(=O)OCC)CC(C)(C)C1.
What is the InChIKey of 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate?
The InChIKey is WHMROPOJUPLNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO9/c1-6-34-22(29)10-8-9-11-23(30)36-16-14-33-15-17-37-24(31)12-13-27(5)19-21(18-26(3,4)20-27)28-25(32)35-7-2/h21H,6-20H2,1-5H3,(H,28,32).
What are the key properties of 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate?
6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate has a molecular weight of 529.67 g/mol, XLogP of 4.32, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2-[2-[3-[5-(ethoxycarbonylamino)-1,3,3-trimethylcyclohexyl]propanoyloxy]ethoxy]ethyl] 1-O-ethyl hexanedioate is sourced from PubChem (CID 159405637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).