1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene

C14H21ClO — CID 82084597

IUPAC1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene
SMILESCC(C)(CCl)Oc1ccccc1C(C)(C)C
InChIInChI=1S/C14H21ClO/c1-13(2,3)11-8-6-7-9-12(11)16-14(4,5)10-15/h6-9H,10H2,1-5H3
InChIKeyDDAUJXJYHOLNLP-UHFFFAOYSA-N
MW240.77 g/mol
LogP4.38
Rot. Bonds3

About 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene

1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene (PubChem CID 82084597) has the molecular formula C14H21ClO and a molecular weight of 240.77 g/mol. Its IUPAC name is 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene.

Molecular Properties

Compound Name1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene
PubChem CID82084597
Molecular FormulaC14H21ClO
Molecular Weight240.77 g/mol
Exact Mass240.13
IUPAC Name1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene
SMILESCC(C)(CCl)Oc1ccccc1C(C)(C)C
InChIInChI=1S/C14H21ClO/c1-13(2,3)11-8-6-7-9-12(11)16-14(4,5)10-15/h6-9H,10H2,1-5H3
InChIKeyDDAUJXJYHOLNLP-UHFFFAOYSA-N
XLogP4.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene?
The IUPAC name of 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene (CID 82084597) is 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene.
What is the SMILES notation for 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene?
The canonical SMILES for 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene is CC(C)(CCl)Oc1ccccc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene?
The InChIKey is DDAUJXJYHOLNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO/c1-13(2,3)11-8-6-7-9-12(11)16-14(4,5)10-15/h6-9H,10H2,1-5H3.
What are the key properties of 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene?
1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene has a molecular weight of 240.77 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1-chloro-2-methylpropan-2-yl)oxybenzene is sourced from PubChem (CID 82084597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).