2-(9-bromononoxy)-1,3,4-trimethylbenzene

C18H29BrO — CID 105343302

IUPAC2-(9-bromononoxy)-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OCCCCCCCCCBr)c1C
InChIInChI=1S/C18H29BrO/c1-15-11-12-16(2)18(17(15)3)20-14-10-8-6-4-5-7-9-13-19/h11-12H,4-10,13-14H2,1-3H3
InChIKeyJEAAILAZTAJXAM-UHFFFAOYSA-N
MW341.33 g/mol
LogP6.12
Rot. Bonds10

About 2-(9-bromononoxy)-1,3,4-trimethylbenzene

2-(9-bromononoxy)-1,3,4-trimethylbenzene (PubChem CID 105343302) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-(9-bromononoxy)-1,3,4-trimethylbenzene.

Molecular Properties

Compound Name2-(9-bromononoxy)-1,3,4-trimethylbenzene
PubChem CID105343302
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name2-(9-bromononoxy)-1,3,4-trimethylbenzene
SMILESCc1ccc(C)c(OCCCCCCCCCBr)c1C
InChIInChI=1S/C18H29BrO/c1-15-11-12-16(2)18(17(15)3)20-14-10-8-6-4-5-7-9-13-19/h11-12H,4-10,13-14H2,1-3H3
InChIKeyJEAAILAZTAJXAM-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 56.12
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

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Hthq
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Benzene, 1-(2-bromoethoxy)-3-methyl-
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CID 1622572
2,5-Bis(bromomethyl)-1-methoxy-4-(2-ethylhexyloxy)benzene
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Frequently Asked Questions

What is the IUPAC name of 2-(9-bromononoxy)-1,3,4-trimethylbenzene?
The IUPAC name of 2-(9-bromononoxy)-1,3,4-trimethylbenzene (CID 105343302) is 2-(9-bromononoxy)-1,3,4-trimethylbenzene.
What is the SMILES notation for 2-(9-bromononoxy)-1,3,4-trimethylbenzene?
The canonical SMILES for 2-(9-bromononoxy)-1,3,4-trimethylbenzene is Cc1ccc(C)c(OCCCCCCCCCBr)c1C.
What is the InChIKey of 2-(9-bromononoxy)-1,3,4-trimethylbenzene?
The InChIKey is JEAAILAZTAJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-15-11-12-16(2)18(17(15)3)20-14-10-8-6-4-5-7-9-13-19/h11-12H,4-10,13-14H2,1-3H3.
What are the key properties of 2-(9-bromononoxy)-1,3,4-trimethylbenzene?
2-(9-bromononoxy)-1,3,4-trimethylbenzene has a molecular weight of 341.33 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromononoxy)-1,3,4-trimethylbenzene is sourced from PubChem (CID 105343302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).