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

C38H70O9 — CID 174294700

IUPAC[1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
SMILESCCCC(=O)OCC(COCC(COC(=O)CCC)OC(=O)C(C)(C)CCC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C
InChIInChI=1S/C38H70O9/c1-15-17-31(39)44-25-29(46-33(41)37(11,12)21-19-35(7,8)27(3)4)23-43-24-30(26-45-32(40)18-16-2)47-34(42)38(13,14)22-20-36(9,10)28(5)6/h27-30H,15-26H2,1-14H3
InChIKeyCJGVKRQSWISYCH-UHFFFAOYSA-N
MW670.97 g/mol
LogP8.49
Rot. Bonds24

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

[1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate (PubChem CID 174294700) has the molecular formula C38H70O9 and a molecular weight of 670.97 g/mol. Its IUPAC name is [1-butanoyloxy-3-[3-butanoyloxy-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-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
PubChem CID174294700
Molecular FormulaC38H70O9
Molecular Weight670.97 g/mol
Exact Mass670.50
IUPAC Name[1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate
SMILESCCCC(=O)OCC(COCC(COC(=O)CCC)OC(=O)C(C)(C)CCC(C)(C)C(C)C)OC(=O)C(C)(C)CCC(C)(C)C(C)C
InChIInChI=1S/C38H70O9/c1-15-17-31(39)44-25-29(46-33(41)37(11,12)21-19-35(7,8)27(3)4)23-43-24-30(26-45-32(40)18-16-2)47-34(42)38(13,14)22-20-36(9,10)28(5)6/h27-30H,15-26H2,1-14H3
InChIKeyCJGVKRQSWISYCH-UHFFFAOYSA-N
XLogP8.49
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.97
LogP ≤ 58.49
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-butanoyloxy-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-[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
[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-butanoyloxy-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-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate (CID 174294700) is [1-butanoyloxy-3-[3-butanoyloxy-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-butanoyloxy-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-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate is CCCC(=O)OCC(COCC(COC(=O)CCC)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-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate?
The InChIKey is CJGVKRQSWISYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O9/c1-15-17-31(39)44-25-29(46-33(41)37(11,12)21-19-35(7,8)27(3)4)23-43-24-30(26-45-32(40)18-16-2)47-34(42)38(13,14)22-20-36(9,10)28(5)6/h27-30H,15-26H2,1-14H3.
What are the key properties of [1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate?
[1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate has a molecular weight of 670.97 g/mol, XLogP of 8.49, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butanoyloxy-3-[3-butanoyloxy-2-(2,2,5,5,6-pentamethylheptanoyloxy)propoxy]propan-2-yl] 2,2,5,5,6-pentamethylheptanoate is sourced from PubChem (CID 174294700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).