3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)

C49H92O8 — CID 161157064

IUPAC3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)
SMILESCC.CC.CCC(C)(C)CC(=O)O.CCC(C)(C)CC(=O)OC(C)(C)OC.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(O)cc1.COC(C)(C)C
InChIInChI=1S/C11H22O3.2C11H16O.C7H14O2.C5H12O.2C2H6/c1-7-10(2,3)8-9(12)14-11(4,5)13-6;2*1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-7(2,3)5-6(8)9;1-5(2,3)6-4;2*1-2/h7-8H2,1-6H3;2*5-8,12H,4H2,1-3H3;4-5H2,1-3H3,(H,8,9);1-4H3;2*1-2H3
InChIKeyUPKXJJPLIOXWDK-UHFFFAOYSA-N
MW809.27 g/mol
LogP14.28
Rot. Bonds12

About 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)

3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol) (PubChem CID 161157064) has the molecular formula C49H92O8 and a molecular weight of 809.27 g/mol. Its IUPAC name is 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol).

Molecular Properties

Compound Name3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)
PubChem CID161157064
Molecular FormulaC49H92O8
Molecular Weight809.27 g/mol
Exact Mass808.68
IUPAC Name3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)
SMILESCC.CC.CCC(C)(C)CC(=O)O.CCC(C)(C)CC(=O)OC(C)(C)OC.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(O)cc1.COC(C)(C)C
InChIInChI=1S/C11H22O3.2C11H16O.C7H14O2.C5H12O.2C2H6/c1-7-10(2,3)8-9(12)14-11(4,5)13-6;2*1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-7(2,3)5-6(8)9;1-5(2,3)6-4;2*1-2/h7-8H2,1-6H3;2*5-8,12H,4H2,1-3H3;4-5H2,1-3H3,(H,8,9);1-4H3;2*1-2H3
InChIKeyUPKXJJPLIOXWDK-UHFFFAOYSA-N
XLogP14.28
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.27
LogP ≤ 514.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)?
The IUPAC name of 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol) (CID 161157064) is 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol).
What is the SMILES notation for 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)?
The canonical SMILES for 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol) is CC.CC.CCC(C)(C)CC(=O)O.CCC(C)(C)CC(=O)OC(C)(C)OC.CCC(C)(C)c1ccc(O)cc1.CCC(C)(C)c1ccc(O)cc1.COC(C)(C)C.
What is the InChIKey of 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)?
The InChIKey is UPKXJJPLIOXWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3.2C11H16O.C7H14O2.C5H12O.2C2H6/c1-7-10(2,3)8-9(12)14-11(4,5)13-6;2*1-4-11(2,3)9-5-7-10(12)8-6-9;1-4-7(2,3)5-6(8)9;1-5(2,3)6-4;2*1-2/h7-8H2,1-6H3;2*5-8,12H,4H2,1-3H3;4-5H2,1-3H3,(H,8,9);1-4H3;2*1-2H3.
What are the key properties of 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol)?
3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol) has a molecular weight of 809.27 g/mol, XLogP of 14.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentanoic acid;ethane;2-methoxy-2-methylpropane;2-methoxypropan-2-yl 3,3-dimethylpentanoate;bis(4-(2-methylbutan-2-yl)phenol) is sourced from PubChem (CID 161157064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).