3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol

C23H30O — CID 71331228

IUPAC3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
SMILESCc1cc(C)c(C(=C(O)C(C)C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H30O/c1-13(2)23(24)22(20-16(5)9-14(3)10-17(20)6)21-18(7)11-15(4)12-19(21)8/h9-13,24H,1-8H3
InChIKeyNSGULIWSTWXQSS-UHFFFAOYSA-N
MW322.49 g/mol
LogP6.51
Rot. Bonds3

About 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol

3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol (PubChem CID 71331228) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol.

Molecular Properties

Compound Name3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
PubChem CID71331228
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Name3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
SMILESCc1cc(C)c(C(=C(O)C(C)C)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H30O/c1-13(2)23(24)22(20-16(5)9-14(3)10-17(20)6)21-18(7)11-15(4)12-19(21)8/h9-13,24H,1-8H3
InChIKeyNSGULIWSTWXQSS-UHFFFAOYSA-N
XLogP6.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
The IUPAC name of 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol (CID 71331228) is 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol.
What is the SMILES notation for 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
The canonical SMILES for 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol is Cc1cc(C)c(C(=C(O)C(C)C)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
The InChIKey is NSGULIWSTWXQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O/c1-13(2)23(24)22(20-16(5)9-14(3)10-17(20)6)21-18(7)11-15(4)12-19(21)8/h9-13,24H,1-8H3.
What are the key properties of 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol has a molecular weight of 322.49 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol is sourced from PubChem (CID 71331228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).