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

C22H28O — CID 86120683

IUPAC1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
SMILESCCC(O)=C(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H28O/c1-8-19(23)22(20-15(4)9-13(2)10-16(20)5)21-17(6)11-14(3)12-18(21)7/h9-12,23H,8H2,1-7H3
InChIKeyMWCBGHASJBFGRM-UHFFFAOYSA-N
MW308.47 g/mol
LogP6.26
Rot. Bonds3

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

1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol (PubChem CID 86120683) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol.

Molecular Properties

Compound Name1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
PubChem CID86120683
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
SMILESCCC(O)=C(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H28O/c1-8-19(23)22(20-15(4)9-13(2)10-16(20)5)21-17(6)11-14(3)12-18(21)7/h9-12,23H,8H2,1-7H3
InChIKeyMWCBGHASJBFGRM-UHFFFAOYSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.26
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 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
The IUPAC name of 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol (CID 86120683) is 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol.
What is the SMILES notation for 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
The canonical SMILES for 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol is CCC(O)=C(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.
What is the InChIKey of 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
The InChIKey is MWCBGHASJBFGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O/c1-8-19(23)22(20-15(4)9-13(2)10-16(20)5)21-17(6)11-14(3)12-18(21)7/h9-12,23H,8H2,1-7H3.
What are the key properties of 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol?
1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol has a molecular weight of 308.47 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol is sourced from PubChem (CID 86120683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).