2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid

C43H68O7 — CID 162138438

IUPAC2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C17H28O3.2C10H14O.C6H12O2/c1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-6(2,3)5(7)8/h11-15H,4-10H2,1-3H3;2*4-8,11H,3H2,1-2H3;4H2,1-3H3,(H,7,8)
InChIKeyZJPJHFMMOFYHIQ-UHFFFAOYSA-N
MW697.01 g/mol
LogP11.08
Rot. Bonds11

About 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid

2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid (PubChem CID 162138438) has the molecular formula C43H68O7 and a molecular weight of 697.01 g/mol. Its IUPAC name is 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
PubChem CID162138438
Molecular FormulaC43H68O7
Molecular Weight697.01 g/mol
Exact Mass696.50
IUPAC Name2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C17H28O3.2C10H14O.C6H12O2/c1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-6(2,3)5(7)8/h11-15H,4-10H2,1-3H3;2*4-8,11H,3H2,1-2H3;4H2,1-3H3,(H,7,8)
InChIKeyZJPJHFMMOFYHIQ-UHFFFAOYSA-N
XLogP11.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.01
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid?
The IUPAC name of 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid (CID 162138438) is 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid.
What is the SMILES notation for 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid?
The canonical SMILES for 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)CC1C3.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid?
The InChIKey is ZJPJHFMMOFYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3.2C10H14O.C6H12O2/c1-4-17(2,3)16(18)20-10-19-15-13-6-11-5-12(8-13)9-14(15)7-11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-6(2,3)5(7)8/h11-15H,4-10H2,1-3H3;2*4-8,11H,3H2,1-2H3;4H2,1-3H3,(H,7,8).
What are the key properties of 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid?
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid has a molecular weight of 697.01 g/mol, XLogP of 11.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid is sourced from PubChem (CID 162138438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).