(2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate

C22H32O4 — CID 139685051

IUPAC(2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate
SMILESCOC(OC)C(C)C#CC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C22H32O4/c1-15(20(24-8)25-9)13-14-18(23)26-19-16(21(2,3)4)11-10-12-17(19)22(5,6)7/h10-12,15,20H,1-9H3
InChIKeyDWWHSHNTKNLWGB-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.45
Rot. Bonds4

About (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate

(2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate (PubChem CID 139685051) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate.

Molecular Properties

Compound Name(2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate
PubChem CID139685051
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate
SMILESCOC(OC)C(C)C#CC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C
InChIInChI=1S/C22H32O4/c1-15(20(24-8)25-9)13-14-18(23)26-19-16(21(2,3)4)11-10-12-17(19)22(5,6)7/h10-12,15,20H,1-9H3
InChIKeyDWWHSHNTKNLWGB-UHFFFAOYSA-N
XLogP4.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate?
The IUPAC name of (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate (CID 139685051) is (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate.
What is the SMILES notation for (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate?
The canonical SMILES for (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate is COC(OC)C(C)C#CC(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C.
What is the InChIKey of (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate?
The InChIKey is DWWHSHNTKNLWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-15(20(24-8)25-9)13-14-18(23)26-19-16(21(2,3)4)11-10-12-17(19)22(5,6)7/h10-12,15,20H,1-9H3.
What are the key properties of (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate?
(2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate has a molecular weight of 360.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butylphenyl) 5,5-dimethoxy-4-methylpent-2-ynoate is sourced from PubChem (CID 139685051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).