[1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate

C44H83NO9 — CID 174294353

IUPAC[1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
SMILESCCCC(=O)OCC(COCC(COC(=O)N(CC)CC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C
InChIInChI=1S/C44H83NO9/c1-19-21-36(46)51-28-34(53-37(47)42(13,14)24-22-40(9,10)31(3)4)26-50-27-35(29-52-39(49)45(20-2)30-44(17,18)33(7)8)54-38(48)43(15,16)25-23-41(11,12)32(5)6/h31-35H,19-30H2,1-18H3
InChIKeyUBPCFMJMNXYIFA-UHFFFAOYSA-N
MW770.15 g/mol
LogP10.29
Rot. Bonds26

About [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate

[1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate (PubChem CID 174294353) has the molecular formula C44H83NO9 and a molecular weight of 770.15 g/mol. Its IUPAC name is [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate.

Molecular Properties

Compound Name[1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
PubChem CID174294353
Molecular FormulaC44H83NO9
Molecular Weight770.15 g/mol
Exact Mass769.61
IUPAC Name[1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
SMILESCCCC(=O)OCC(COCC(COC(=O)N(CC)CC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C
InChIInChI=1S/C44H83NO9/c1-19-21-36(46)51-28-34(53-37(47)42(13,14)24-22-40(9,10)31(3)4)26-50-27-35(29-52-39(49)45(20-2)30-44(17,18)33(7)8)54-38(48)43(15,16)25-23-41(11,12)32(5)6/h31-35H,19-30H2,1-18H3
InChIKeyUBPCFMJMNXYIFA-UHFFFAOYSA-N
XLogP10.29
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.15
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate with MolForge

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Related Compounds

[1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
CID 174294700
[2-butanoyloxy-3-[2,3-di(butanoyloxy)propoxy]propyl] butanoate
CID 551549
1,3-di(propanoyloxy)propan-2-yl 2,2-dimethylbutanoate
CID 58900391
7-O-tert-butyl 1-O-[1,3-di(octanoyloxy)propan-2-yl] 3,3-dimethylheptanedioate
CID 177154373
[(2S)-2-butanoyloxybutyl] butanoate
CID 129404084
ethyl 3,4-di(butanoyloxy)butanoate
CID 139957363
4-O-[1,3-di(butanoyloxy)propan-2-yl] 1-O-propyl butanedioate
CID 159327262
(2-butanoyloxy-3-phosphonooxypropyl) butanoate
CID 118370005
2,3-di(butanoyloxy)propyl butanoate;octan-1-ol
CID 87449864
1-O-(2-butoxyethyl) 6-O-[2,3-di(butanoyloxy)propyl] hexanedioate
CID 87834821
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944

Frequently Asked Questions

What is the IUPAC name of [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate?
The IUPAC name of [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate (CID 174294353) is [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate.
What is the SMILES notation for [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate?
The canonical SMILES for [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate is CCCC(=O)OCC(COCC(COC(=O)N(CC)CC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C.
What is the InChIKey of [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate?
The InChIKey is UBPCFMJMNXYIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO9/c1-19-21-36(46)51-28-34(53-37(47)42(13,14)24-22-40(9,10)31(3)4)26-50-27-35(29-52-39(49)45(20-2)30-44(17,18)33(7)8)54-38(48)43(15,16)25-23-41(11,12)32(5)6/h31-35H,19-30H2,1-18H3.
What are the key properties of [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate?
[1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate has a molecular weight of 770.15 g/mol, XLogP of 10.29, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[3-[ethyl(2,2,3-trimethylbutyl)carbamoyl]oxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate is sourced from PubChem (CID 174294353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).