5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene

C18H29BrO — CID 63534828

IUPAC5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
SMILESCCCCCCCCCOc1c(C)cc(CBr)cc1C
InChIInChI=1S/C18H29BrO/c1-4-5-6-7-8-9-10-11-20-18-15(2)12-17(14-19)13-16(18)3/h12-13H,4-11,14H2,1-3H3
InChIKeyXLDRAHNFYPGAGV-UHFFFAOYSA-N
MW341.33 g/mol
LogP6.33
Rot. Bonds10

About 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene

5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene (PubChem CID 63534828) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
PubChem CID63534828
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
SMILESCCCCCCCCCOc1c(C)cc(CBr)cc1C
InChIInChI=1S/C18H29BrO/c1-4-5-6-7-8-9-10-11-20-18-15(2)12-17(14-19)13-16(18)3/h12-13H,4-11,14H2,1-3H3
InChIKeyXLDRAHNFYPGAGV-UHFFFAOYSA-N
XLogP6.33
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 ≤ 56.33
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

5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
CID 68925846
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
(4-heptoxy-3,5-dimethylphenyl)methanol
CID 43129630
5-(chloromethyl)-2-heptoxy-1,3-dimethylbenzene
CID 43129659
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
1-(4-hexoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 43276625
1-(4-hexoxy-3,5-dimethylphenyl)propan-2-amine
CID 63420985
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
2-decoxy-1,3-dimethylbenzene
CID 83057478
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene?
The IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene (CID 63534828) is 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene?
The canonical SMILES for 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene is CCCCCCCCCOc1c(C)cc(CBr)cc1C.
What is the InChIKey of 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene?
The InChIKey is XLDRAHNFYPGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-4-5-6-7-8-9-10-11-20-18-15(2)12-17(14-19)13-16(18)3/h12-13H,4-11,14H2,1-3H3.
What are the key properties of 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene?
5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene has a molecular weight of 341.33 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene is sourced from PubChem (CID 63534828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).