1-(9-bromononoxy)-2-tert-butylbenzene

C19H31BrO — CID 105343207

IUPAC1-(9-bromononoxy)-2-tert-butylbenzene
SMILESCC(C)(C)c1ccccc1OCCCCCCCCCBr
InChIInChI=1S/C19H31BrO/c1-19(2,3)17-13-9-10-14-18(17)21-16-12-8-6-4-5-7-11-15-20/h9-10,13-14H,4-8,11-12,15-16H2,1-3H3
InChIKeyPAAOCCQJHWKQHV-UHFFFAOYSA-N
MW355.36 g/mol
LogP6.49
Rot. Bonds10

About 1-(9-bromononoxy)-2-tert-butylbenzene

1-(9-bromononoxy)-2-tert-butylbenzene (PubChem CID 105343207) has the molecular formula C19H31BrO and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-(9-bromononoxy)-2-tert-butylbenzene.

Molecular Properties

Compound Name1-(9-bromononoxy)-2-tert-butylbenzene
PubChem CID105343207
Molecular FormulaC19H31BrO
Molecular Weight355.36 g/mol
Exact Mass354.16
IUPAC Name1-(9-bromononoxy)-2-tert-butylbenzene
SMILESCC(C)(C)c1ccccc1OCCCCCCCCCBr
InChIInChI=1S/C19H31BrO/c1-19(2,3)17-13-9-10-14-18(17)21-16-12-8-6-4-5-7-11-15-20/h9-10,13-14H,4-8,11-12,15-16H2,1-3H3
InChIKeyPAAOCCQJHWKQHV-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-heptoxybenzene
CID 64763672
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224
5-(2-tert-butylphenoxy)pentyl-(2-hydroxyethyl)azanium
CID 2251057
N-[5-(2-tert-butylphenoxy)pentyl]cyclopropanamine
CID 62451843
2-(5-bromopentoxy)phenol
CID 13197601
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
5-(2-tert-butylphenoxy)pentan-2-one
CID 43793545
1-bromo-4-[2-(2-tert-butylphenoxy)ethoxy]benzene
CID 63458032
2-(12-bromododecoxy)phenolate
CID 100985247
1-(6-bromohexoxy)-2-(chloromethoxy)benzene
CID 54415584
1-tert-butyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104567723
1-[6-(2-tert-butylphenoxy)hexyl]piperazine
CID 3399314

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromononoxy)-2-tert-butylbenzene?
The IUPAC name of 1-(9-bromononoxy)-2-tert-butylbenzene (CID 105343207) is 1-(9-bromononoxy)-2-tert-butylbenzene.
What is the SMILES notation for 1-(9-bromononoxy)-2-tert-butylbenzene?
The canonical SMILES for 1-(9-bromononoxy)-2-tert-butylbenzene is CC(C)(C)c1ccccc1OCCCCCCCCCBr.
What is the InChIKey of 1-(9-bromononoxy)-2-tert-butylbenzene?
The InChIKey is PAAOCCQJHWKQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO/c1-19(2,3)17-13-9-10-14-18(17)21-16-12-8-6-4-5-7-11-15-20/h9-10,13-14H,4-8,11-12,15-16H2,1-3H3.
What are the key properties of 1-(9-bromononoxy)-2-tert-butylbenzene?
1-(9-bromononoxy)-2-tert-butylbenzene has a molecular weight of 355.36 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononoxy)-2-tert-butylbenzene is sourced from PubChem (CID 105343207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).