acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol

C71H164O38 — CID 159216451

IUPACacetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol
SMILESCC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(C)CC.CCC(C)(C)CO.CCC(C)(C)CO.CCC(C)(C)COOC.CCC(CC)(CC)COOC.CC[C@](C)(CO)C(=O)O.CO.CO.CO.COOCC(C)(C)CO.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C9H20O2.C7H16O2.C7H16.C6H14O3.C6H12O3.2C6H14O.7C2H4O2.2C2H6.3CH2O3.3CH4O/c1-5-9(6-2,7-3)8-11-10-4;1-5-7(2,3)6-9-8-4;1-5-7(3,4)6-2;1-6(2,4-7)5-9-8-3;1-3-6(2,4-7)5(8)9;2*1-4-6(2,3)5-7;7*1-2(3)4;2*1-2;3*2-1(3)4;3*1-2/h5-8H2,1-4H3;5-6H2,1-4H3;5-6H2,1-4H3;7H,4-5H2,1-3H3;7H,3-4H2,1-2H3,(H,8,9);2*7H,4-5H2,1-3H3;7*1H3,(H,3,4);2*1-2H3;3*(H2,2,3,4);3*2H,1H3/t;;;;6-;;;;;;;;;;;;;;;;;/m....1................./s1
InChIKeyRZEPNDHZLNTJEV-VKQHEDNYSA-N
MW1626.05 g/mol
LogP13.69
Rot. Bonds23

About acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol

acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol (PubChem CID 159216451) has the molecular formula C71H164O38 and a molecular weight of 1626.05 g/mol. Its IUPAC name is acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol.

Molecular Properties

Compound Nameacetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol
PubChem CID159216451
Molecular FormulaC71H164O38
Molecular Weight1626.05 g/mol
Exact Mass1625.09
IUPAC Nameacetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol
SMILESCC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(C)CC.CCC(C)(C)CO.CCC(C)(C)CO.CCC(C)(C)COOC.CCC(CC)(CC)COOC.CC[C@](C)(CO)C(=O)O.CO.CO.CO.COOCC(C)(C)CO.O=C(O)O.O=C(O)O.O=C(O)O
InChIInChI=1S/C9H20O2.C7H16O2.C7H16.C6H14O3.C6H12O3.2C6H14O.7C2H4O2.2C2H6.3CH2O3.3CH4O/c1-5-9(6-2,7-3)8-11-10-4;1-5-7(2,3)6-9-8-4;1-5-7(3,4)6-2;1-6(2,4-7)5-9-8-3;1-3-6(2,4-7)5(8)9;2*1-4-6(2,3)5-7;7*1-2(3)4;2*1-2;3*2-1(3)4;3*1-2/h5-8H2,1-4H3;5-6H2,1-4H3;5-6H2,1-4H3;7H,4-5H2,1-3H3;7H,3-4H2,1-2H3,(H,8,9);2*7H,4-5H2,1-3H3;7*1H3,(H,3,4);2*1-2H3;3*(H2,2,3,4);3*2H,1H3/t;;;;6-;;;;;;;;;;;;;;;;;/m....1................./s1
InChIKeyRZEPNDHZLNTJEV-VKQHEDNYSA-N
XLogP13.69
TPSA667.98 Ų
H-Bond Donors21
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001626.05
LogP ≤ 513.69
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol?
The IUPAC name of acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol (CID 159216451) is acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol.
What is the SMILES notation for acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol?
The canonical SMILES for acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol is CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCC(C)(C)CC.CCC(C)(C)CO.CCC(C)(C)CO.CCC(C)(C)COOC.CCC(CC)(CC)COOC.CC[C@](C)(CO)C(=O)O.CO.CO.CO.COOCC(C)(C)CO.O=C(O)O.O=C(O)O.O=C(O)O.
What is the InChIKey of acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol?
The InChIKey is RZEPNDHZLNTJEV-VKQHEDNYSA-N. The full InChI is InChI=1S/C9H20O2.C7H16O2.C7H16.C6H14O3.C6H12O3.2C6H14O.7C2H4O2.2C2H6.3CH2O3.3CH4O/c1-5-9(6-2,7-3)8-11-10-4;1-5-7(2,3)6-9-8-4;1-5-7(3,4)6-2;1-6(2,4-7)5-9-8-3;1-3-6(2,4-7)5(8)9;2*1-4-6(2,3)5-7;7*1-2(3)4;2*1-2;3*2-1(3)4;3*1-2/h5-8H2,1-4H3;5-6H2,1-4H3;5-6H2,1-4H3;7H,4-5H2,1-3H3;7H,3-4H2,1-2H3,(H,8,9);2*7H,4-5H2,1-3H3;7*1H3,(H,3,4);2*1-2H3;3*(H2,2,3,4);3*2H,1H3/t;;;;6-;;;;;;;;;;;;;;;;;/m....1................./s1.
What are the key properties of acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol?
acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol has a molecular weight of 1626.05 g/mol, XLogP of 13.69, 23 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;carbonic acid;bis(2,2-dimethylbutan-1-ol);2,2-dimethyl-1-methylperoxybutane;2,2-dimethyl-3-methylperoxypropan-1-ol;3,3-dimethylpentane;ethane;3-ethyl-3-(methylperoxymethyl)pentane;(2R)-2-(hydroxymethyl)-2-methylbutanoic acid;methanol is sourced from PubChem (CID 159216451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).