1-(4-bromobutan-2-yloxy)-3-methylbutane

C9H19BrO — CID 131855692

IUPAC1-(4-bromobutan-2-yloxy)-3-methylbutane
SMILESCC(C)CCOC(C)CCBr
InChIInChI=1S/C9H19BrO/c1-8(2)5-7-11-9(3)4-6-10/h8-9H,4-7H2,1-3H3
InChIKeyYFQCAWUNTCBKBI-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.22
Rot. Bonds6

About 1-(4-bromobutan-2-yloxy)-3-methylbutane

1-(4-bromobutan-2-yloxy)-3-methylbutane (PubChem CID 131855692) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-(4-bromobutan-2-yloxy)-3-methylbutane.

Molecular Properties

Compound Name1-(4-bromobutan-2-yloxy)-3-methylbutane
PubChem CID131855692
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-(4-bromobutan-2-yloxy)-3-methylbutane
SMILESCC(C)CCOC(C)CCBr
InChIInChI=1S/C9H19BrO/c1-8(2)5-7-11-9(3)4-6-10/h8-9H,4-7H2,1-3H3
InChIKeyYFQCAWUNTCBKBI-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.22
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-[1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]-3-methylbutane
CID 140766822
2-methyl-2,5-bis(3-methylbutoxy)hexane
CID 90290201
2-[2-[2-(3-methylbutoxy)propoxy]propoxy]propan-1-ol
CID 87594650
N-methyl-4-(3-methylbutoxy)pentan-2-amine
CID 64708505
3-methylbutoxymethanediol
CID 54490534
4-(3-methylbutoxy)-N-propylpentan-1-amine
CID 62445161
3-methylbutyl hypobromite
CID 141146646
ethane;1-methoxy-3-methylbutane
CID 144580604
1-(2-butan-2-yloxyethoxy)-3-methylbutane
CID 165127882
2,5,6-trimethyl-9-propoxydecane
CID 143799470
1-but-3-en-2-yloxy-3-methylbutane
CID 87270981
2-butoxyhexane;ethane
CID 144590910

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobutan-2-yloxy)-3-methylbutane?
The IUPAC name of 1-(4-bromobutan-2-yloxy)-3-methylbutane (CID 131855692) is 1-(4-bromobutan-2-yloxy)-3-methylbutane.
What is the SMILES notation for 1-(4-bromobutan-2-yloxy)-3-methylbutane?
The canonical SMILES for 1-(4-bromobutan-2-yloxy)-3-methylbutane is CC(C)CCOC(C)CCBr.
What is the InChIKey of 1-(4-bromobutan-2-yloxy)-3-methylbutane?
The InChIKey is YFQCAWUNTCBKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-8(2)5-7-11-9(3)4-6-10/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-(4-bromobutan-2-yloxy)-3-methylbutane?
1-(4-bromobutan-2-yloxy)-3-methylbutane has a molecular weight of 223.15 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobutan-2-yloxy)-3-methylbutane is sourced from PubChem (CID 131855692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).