2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile

C27H46N2O5 — CID 91347732

IUPAC2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile
SMILESC=C(C)C(O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(O)O.CCC(C)C#N
InChIInChI=1S/C16H23NO3.C6H14O2.C5H9N/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-4-6(2,3)5(7)8;1-3-5(2)4-6/h7-10,14,18H,2,6H2,1,3-5H3,(H,17,19);5,7-8H,4H2,1-3H3;5H,3H2,1-2H3
InChIKeyPULKXMPLVOWJNX-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.62
Rot. Bonds9

About 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile

2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile (PubChem CID 91347732) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile.

Molecular Properties

Compound Name2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile
PubChem CID91347732
Molecular FormulaC27H46N2O5
Molecular Weight478.67 g/mol
Exact Mass478.34
IUPAC Name2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile
SMILESC=C(C)C(O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(O)O.CCC(C)C#N
InChIInChI=1S/C16H23NO3.C6H14O2.C5H9N/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-4-6(2,3)5(7)8;1-3-5(2)4-6/h7-10,14,18H,2,6H2,1,3-5H3,(H,17,19);5,7-8H,4H2,1-3H3;5H,3H2,1-2H3
InChIKeyPULKXMPLVOWJNX-UHFFFAOYSA-N
XLogP5.62
TPSA122.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide
CID 89162909
2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 91307682
butan-2-ylphosphonous acid;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate
CID 90936714
N-[4-[hydroxy(methoxy)methyl]phenyl]-2,2-dimethylbutanamide
CID 66908403
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
4-cyano-N-(4-propan-2-yloxyphenyl)pentanamide
CID 112516837
N-(4-butan-2-yloxyphenyl)-2-ethoxy-2-methylbutanamide
CID 133246278
2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
CID 177287967
N-(4-butan-2-yloxyphenyl)acetamide
CID 17142081
N-[4-(dihydroxymethyl)-3-(propan-2-yloxymethoxy)phenyl]-2,2-dimethylbutanamide
CID 91169245
N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile?
The IUPAC name of 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile (CID 91347732) is 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile.
What is the SMILES notation for 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile?
The canonical SMILES for 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile is C=C(C)C(O)Oc1ccc(NC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(O)O.CCC(C)C#N.
What is the InChIKey of 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile?
The InChIKey is PULKXMPLVOWJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.C6H14O2.C5H9N/c1-6-16(4,5)15(19)17-12-7-9-13(10-8-12)20-14(18)11(2)3;1-4-6(2,3)5(7)8;1-3-5(2)4-6/h7-10,14,18H,2,6H2,1,3-5H3,(H,17,19);5,7-8H,4H2,1-3H3;5H,3H2,1-2H3.
What are the key properties of 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile?
2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile has a molecular weight of 478.67 g/mol, XLogP of 5.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane-1,1-diol;N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide;2-methylbutanenitrile is sourced from PubChem (CID 91347732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).