1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione

C18H26O3 — CID 57227940

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
SMILESCC(=O)C(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O3/c1-11(19)15(20)10-12-8-13(17(2,3)4)16(21)14(9-12)18(5,6)7/h8-9,21H,10H2,1-7H3
InChIKeyRUNNLBNOBZTCCH-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.69
Rot. Bonds3

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione

1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione (PubChem CID 57227940) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
PubChem CID57227940
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione
SMILESCC(=O)C(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H26O3/c1-11(19)15(20)10-12-8-13(17(2,3)4)16(21)14(9-12)18(5,6)7/h8-9,21H,10H2,1-7H3
InChIKeyRUNNLBNOBZTCCH-UHFFFAOYSA-N
XLogP3.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione 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

1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enoate;methane
CID 18542035
1-[3,5-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxopropanoyl]-1,3,5-triazinan-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propane-1,2-dione
CID 57195252
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 87833588
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 143270223
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
N-(1-aminopropan-2-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)acetamide
CID 22104699
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione (CID 57227940) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione is CC(=O)C(=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione?
The InChIKey is RUNNLBNOBZTCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(19)15(20)10-12-8-13(17(2,3)4)16(21)14(9-12)18(5,6)7/h8-9,21H,10H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione?
1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione has a molecular weight of 290.40 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)butane-2,3-dione is sourced from PubChem (CID 57227940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).