(3-bromo-2-methylpentadecan-2-yl)oxybenzene

C22H37BrO — CID 69017842

IUPAC(3-bromo-2-methylpentadecan-2-yl)oxybenzene
SMILESCCCCCCCCCCCCC(Br)C(C)(C)Oc1ccccc1
InChIInChI=1S/C22H37BrO/c1-4-5-6-7-8-9-10-11-12-16-19-21(23)22(2,3)24-20-17-14-13-15-18-20/h13-15,17-18,21H,4-12,16,19H2,1-3H3
InChIKeyFOVKSYDZTVPZJS-UHFFFAOYSA-N
MW397.44 g/mol
LogP7.92
Rot. Bonds14

About (3-bromo-2-methylpentadecan-2-yl)oxybenzene

(3-bromo-2-methylpentadecan-2-yl)oxybenzene (PubChem CID 69017842) has the molecular formula C22H37BrO and a molecular weight of 397.44 g/mol. Its IUPAC name is (3-bromo-2-methylpentadecan-2-yl)oxybenzene.

Molecular Properties

Compound Name(3-bromo-2-methylpentadecan-2-yl)oxybenzene
PubChem CID69017842
Molecular FormulaC22H37BrO
Molecular Weight397.44 g/mol
Exact Mass396.20
IUPAC Name(3-bromo-2-methylpentadecan-2-yl)oxybenzene
SMILESCCCCCCCCCCCCC(Br)C(C)(C)Oc1ccccc1
InChIInChI=1S/C22H37BrO/c1-4-5-6-7-8-9-10-11-12-16-19-21(23)22(2,3)24-20-17-14-13-15-18-20/h13-15,17-18,21H,4-12,16,19H2,1-3H3
InChIKeyFOVKSYDZTVPZJS-UHFFFAOYSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 57.92
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

3-methyl-2-phenoxynonadecan-2-amine;hydrochloride
CID 175368609
1,1,2,2,3-pentabromododecylbenzene
CID 67852937
2-methyl-3-phenoxyhexadecan-2-amine;hydrochloride
CID 175368556
(2-ethenyl-1,1-diphenoxydecoxy)benzene
CID 150684790
2-(hydroxymethyl)-2-(1-phenoxynonyl)propane-1,3-diol
CID 70520234
1,1,1-trifluoropentadecan-2-yloxybenzene
CID 141219706
1,1-diphenoxydecoxybenzene
CID 150135541
tetracosan-8-yloxybenzene
CID 154135377
1-(1-bromoheptyl)-4-phenoxybenzene
CID 114753560
3,3-dimethyldodec-1-en-4-yloxybenzene
CID 158926907
decan-2-yloxybenzene
CID 12838331
(2-methyl-3-propan-2-yldodecan-3-yl)oxybenzene
CID 150202731

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylpentadecan-2-yl)oxybenzene?
The IUPAC name of (3-bromo-2-methylpentadecan-2-yl)oxybenzene (CID 69017842) is (3-bromo-2-methylpentadecan-2-yl)oxybenzene.
What is the SMILES notation for (3-bromo-2-methylpentadecan-2-yl)oxybenzene?
The canonical SMILES for (3-bromo-2-methylpentadecan-2-yl)oxybenzene is CCCCCCCCCCCCC(Br)C(C)(C)Oc1ccccc1.
What is the InChIKey of (3-bromo-2-methylpentadecan-2-yl)oxybenzene?
The InChIKey is FOVKSYDZTVPZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO/c1-4-5-6-7-8-9-10-11-12-16-19-21(23)22(2,3)24-20-17-14-13-15-18-20/h13-15,17-18,21H,4-12,16,19H2,1-3H3.
What are the key properties of (3-bromo-2-methylpentadecan-2-yl)oxybenzene?
(3-bromo-2-methylpentadecan-2-yl)oxybenzene has a molecular weight of 397.44 g/mol, XLogP of 7.92, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylpentadecan-2-yl)oxybenzene is sourced from PubChem (CID 69017842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).