1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane

C10H19BrCl2O — CID 114773446

IUPAC1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane
SMILESCC(C)CCCOC(CCl)C(Br)CCl
InChIInChI=1S/C10H19BrCl2O/c1-8(2)4-3-5-14-10(7-13)9(11)6-12/h8-10H,3-7H2,1-2H3
InChIKeyXCCYRVQPDVKOQQ-UHFFFAOYSA-N
MW306.07 g/mol
LogP4.05
Rot. Bonds8

About 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane

1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane (PubChem CID 114773446) has the molecular formula C10H19BrCl2O and a molecular weight of 306.07 g/mol. Its IUPAC name is 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane.

Molecular Properties

Compound Name1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane
PubChem CID114773446
Molecular FormulaC10H19BrCl2O
Molecular Weight306.07 g/mol
Exact Mass304.00
IUPAC Name1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane
SMILESCC(C)CCCOC(CCl)C(Br)CCl
InChIInChI=1S/C10H19BrCl2O/c1-8(2)4-3-5-14-10(7-13)9(11)6-12/h8-10H,3-7H2,1-2H3
InChIKeyXCCYRVQPDVKOQQ-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.07
LogP ≤ 54.05
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

2-bromo-1,4-dichloro-3-[2-(2-methylpropoxy)ethoxy]butane
CID 106449019
2-bromo-1,4-dichloro-3-propoxybutane
CID 114772037
4-methyl-1-(3-methylbutan-2-yloxy)pentane
CID 123348302
3-methyl-2-(4-methylpentoxy)-N-propan-2-ylbutan-1-amine
CID 62456225
3-[chloro(4-methylpentoxy)methyl]pentane
CID 23124418
1-(17-methyloctadecoxy)ethanol
CID 87458732
2-(4-methylpentoxy)propane-1,3-diol
CID 141356566
4-methyl-1-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]pentane
CID 58371353
(3-bromo-1,4-dichlorobutan-2-yl)oxymethylcyclopentane
CID 114774644
2-hydroxy-2-(4-methylpentoxy)acetic acid
CID 91442812
2-(4-methylpentoxy)pentan-3-amine
CID 43127709
2,8-dimethylnonane;1,3-di(propan-2-yloxy)propane;methane;2-(2-propan-2-yloxyethoxy)propane
CID 157236499

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane?
The IUPAC name of 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane (CID 114773446) is 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane.
What is the SMILES notation for 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane?
The canonical SMILES for 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane is CC(C)CCCOC(CCl)C(Br)CCl.
What is the InChIKey of 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane?
The InChIKey is XCCYRVQPDVKOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrCl2O/c1-8(2)4-3-5-14-10(7-13)9(11)6-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane?
1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane has a molecular weight of 306.07 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1,4-dichlorobutan-2-yl)oxy-4-methylpentane is sourced from PubChem (CID 114773446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).