2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione

C20H30O3 — CID 10687054

IUPAC2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
SMILESCC(=O)C(C)(O)C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30O3/c1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)19(22)20(8,23)14(7)21/h9-13,23H,1-8H3
InChIKeyPSSFPALAWMLXJC-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.58
Rot. Bonds6

About 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione

2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione (PubChem CID 10687054) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
PubChem CID10687054
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
SMILESCC(=O)C(C)(O)C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30O3/c1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)19(22)20(8,23)14(7)21/h9-13,23H,1-8H3
InChIKeyPSSFPALAWMLXJC-UHFFFAOYSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-hydroperoxy-4-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]pentane-1,3-dione
CID 101184353
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
lithium;2-methanidylpropane;phosphanyl-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 174463953
4-[2,4,6-tri(propan-2-yl)benzoyl]benzoyl chloride
CID 15835314
S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 101154775
[5-oxo-5-[2,4,6-tri(propan-2-yl)phenyl]pentyl]phosphanide
CID 141022839
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
3-hydroxypropyl 2,4,6-tri(propan-2-yl)benzoate
CID 165416683
(1Z)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]buta-1,3-diene-1-thiol
CID 143323043
3,5-di(propan-2-yl)benzoic acid
CID 11958988
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
2,2,2-trifluoroacetate;tris[2,4,6-tri(propan-2-yl)phenyl]sulfanium
CID 172737072

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione?
The IUPAC name of 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione (CID 10687054) is 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione?
The canonical SMILES for 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione is CC(=O)C(C)(O)C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione?
The InChIKey is PSSFPALAWMLXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-11(2)15-9-16(12(3)4)18(17(10-15)13(5)6)19(22)20(8,23)14(7)21/h9-13,23H,1-8H3.
What are the key properties of 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione?
2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione has a molecular weight of 318.46 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione is sourced from PubChem (CID 10687054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).