acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid

C26H52O9 — CID 162179990

IUPACacetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
SMILESC#C.CC(C)(C)O.CCC(=O)O.CCC(=O)O.CCC(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C
InChIInChI=1S/2C7H14O2.C4H10O.2C3H6O2.C2H2/c2*1-5-6(8)9-7(2,3)4;1-4(2,3)5;2*1-2-3(4)5;1-2/h2*5H2,1-4H3;5H,1-3H3;2*2H2,1H3,(H,4,5);1-2H
InChIKeyZOWVNPRJNPUIHS-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.46
Rot. Bonds4

About acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid

acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid (PubChem CID 162179990) has the molecular formula C26H52O9 and a molecular weight of 508.69 g/mol. Its IUPAC name is acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid.

Molecular Properties

Compound Nameacetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
PubChem CID162179990
Molecular FormulaC26H52O9
Molecular Weight508.69 g/mol
Exact Mass508.36
IUPAC Nameacetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid
SMILESC#C.CC(C)(C)O.CCC(=O)O.CCC(=O)O.CCC(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C
InChIInChI=1S/2C7H14O2.C4H10O.2C3H6O2.C2H2/c2*1-5-6(8)9-7(2,3)4;1-4(2,3)5;2*1-2-3(4)5;1-2/h2*5H2,1-4H3;5H,1-3H3;2*2H2,1H3,(H,4,5);1-2H
InChIKeyZOWVNPRJNPUIHS-UHFFFAOYSA-N
XLogP5.46
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl propanoate;hydrobromide
CID 172778720
methyl 2-hydroxy-2-methylpropanoate;methyl 2-methyl-2-propanoyloxypropanoate;propanoic acid;propanoyl propanoate
CID 159601173
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
1,1-dihydroxypropyl propanoate
CID 140990994
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
CID 91279808
CID 91279808
3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 135221063
tert-butyl 3-propanoyloxypentanoate
CID 19889267
acetic acid;tert-butyl 5-oxoheptanoate
CID 91473656
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid?
The IUPAC name of acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid (CID 162179990) is acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid.
What is the SMILES notation for acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid?
The canonical SMILES for acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid is C#C.CC(C)(C)O.CCC(=O)O.CCC(=O)O.CCC(=O)OC(C)(C)C.CCC(=O)OC(C)(C)C.
What is the InChIKey of acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid?
The InChIKey is ZOWVNPRJNPUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14O2.C4H10O.2C3H6O2.C2H2/c2*1-5-6(8)9-7(2,3)4;1-4(2,3)5;2*1-2-3(4)5;1-2/h2*5H2,1-4H3;5H,1-3H3;2*2H2,1H3,(H,4,5);1-2H.
What are the key properties of acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid?
acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid has a molecular weight of 508.69 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;bis(tert-butyl propanoate);2-methylpropan-2-ol;propanoic acid is sourced from PubChem (CID 162179990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).