1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene

C21H32O — CID 83938595

IUPAC1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O/c1-10-11-15(2)12-16-13-17(20(3,4)5)19(22-9)18(14-16)21(6,7)8/h13-15H,12H2,1-9H3
InChIKeyWBKVCZPMNPQZAW-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.49
Rot. Bonds3

About 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene

1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene (PubChem CID 83938595) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene.

Molecular Properties

Compound Name1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene
PubChem CID83938595
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C21H32O/c1-10-11-15(2)12-16-13-17(20(3,4)5)19(22-9)18(14-16)21(6,7)8/h13-15H,12H2,1-9H3
InChIKeyWBKVCZPMNPQZAW-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene?
The IUPAC name of 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene (CID 83938595) is 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene.
What is the SMILES notation for 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene?
The canonical SMILES for 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene is CC#CC(C)Cc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene?
The InChIKey is WBKVCZPMNPQZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-10-11-15(2)12-16-13-17(20(3,4)5)19(22-9)18(14-16)21(6,7)8/h13-15H,12H2,1-9H3.
What are the key properties of 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene?
1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene has a molecular weight of 300.49 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene is sourced from PubChem (CID 83938595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).