[3,3-bis(bromomethyl)-4-methylpentoxy]benzene

C14H20Br2O — CID 79456509

IUPAC[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
SMILESCC(C)C(CBr)(CBr)CCOc1ccccc1
InChIInChI=1S/C14H20Br2O/c1-12(2)14(10-15,11-16)8-9-17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyYTSJBALXRGNOGH-UHFFFAOYSA-N
MW364.12 g/mol
LogP4.89
Rot. Bonds7

About [3,3-bis(bromomethyl)-4-methylpentoxy]benzene

[3,3-bis(bromomethyl)-4-methylpentoxy]benzene (PubChem CID 79456509) has the molecular formula C14H20Br2O and a molecular weight of 364.12 g/mol. Its IUPAC name is [3,3-bis(bromomethyl)-4-methylpentoxy]benzene.

Molecular Properties

Compound Name[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
PubChem CID79456509
Molecular FormulaC14H20Br2O
Molecular Weight364.12 g/mol
Exact Mass361.99
IUPAC Name[3,3-bis(bromomethyl)-4-methylpentoxy]benzene
SMILESCC(C)C(CBr)(CBr)CCOc1ccccc1
InChIInChI=1S/C14H20Br2O/c1-12(2)14(10-15,11-16)8-9-17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChIKeyYTSJBALXRGNOGH-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.12
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,3-bis(bromomethyl)-4-methylpentoxy]-4-methoxybenzene
CID 79456113
3,4-dimethyl-1-phenoxypentan-3-amine
CID 114998451
2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
CID 79450916
4,4-bis(bromomethyl)heptoxybenzene
CID 79456499
3,4-dimethyl-1-phenoxyhexan-3-amine
CID 115001414
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
[4-(bromomethyl)-4-methylhex-5-enoxy]benzene
CID 102642192
2,2-dimethyl-4-phenoxybutan-1-ol
CID 66024282
2-methyl-2-(2-phenoxyethyl)pentan-1-amine
CID 62726316
3-methyl-1-phenoxypentan-3-ol
CID 139819683
(2,2-dimethyl-4-phenoxybutyl)benzene
CID 145278687
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(bromomethyl)-4-methylpentoxy]benzene?
The IUPAC name of [3,3-bis(bromomethyl)-4-methylpentoxy]benzene (CID 79456509) is [3,3-bis(bromomethyl)-4-methylpentoxy]benzene.
What is the SMILES notation for [3,3-bis(bromomethyl)-4-methylpentoxy]benzene?
The canonical SMILES for [3,3-bis(bromomethyl)-4-methylpentoxy]benzene is CC(C)C(CBr)(CBr)CCOc1ccccc1.
What is the InChIKey of [3,3-bis(bromomethyl)-4-methylpentoxy]benzene?
The InChIKey is YTSJBALXRGNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2O/c1-12(2)14(10-15,11-16)8-9-17-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [3,3-bis(bromomethyl)-4-methylpentoxy]benzene?
[3,3-bis(bromomethyl)-4-methylpentoxy]benzene has a molecular weight of 364.12 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(bromomethyl)-4-methylpentoxy]benzene is sourced from PubChem (CID 79456509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).