1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene

C22H37BrO3 — CID 21434067

IUPAC1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene
SMILESCC(C)CCOCCCCOCCCCCCOCc1ccc(Br)cc1
InChIInChI=1S/C22H37BrO3/c1-20(2)13-18-25-16-8-7-15-24-14-5-3-4-6-17-26-19-21-9-11-22(23)12-10-21/h9-12,20H,3-8,13-19H2,1-2H3
InChIKeyDNBQHBXWHVVRNX-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.39
Rot. Bonds17

About 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene

1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene (PubChem CID 21434067) has the molecular formula C22H37BrO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene
PubChem CID21434067
Molecular FormulaC22H37BrO3
Molecular Weight429.44 g/mol
Exact Mass428.19
IUPAC Name1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene
SMILESCC(C)CCOCCCCOCCCCCCOCc1ccc(Br)cc1
InChIInChI=1S/C22H37BrO3/c1-20(2)13-18-25-16-8-7-15-24-14-5-3-4-6-17-26-19-21-9-11-22(23)12-10-21/h9-12,20H,3-8,13-19H2,1-2H3
InChIKeyDNBQHBXWHVVRNX-UHFFFAOYSA-N
XLogP6.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene?
The IUPAC name of 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene (CID 21434067) is 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene.
What is the SMILES notation for 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene?
The canonical SMILES for 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene is CC(C)CCOCCCCOCCCCCCOCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene?
The InChIKey is DNBQHBXWHVVRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO3/c1-20(2)13-18-25-16-8-7-15-24-14-5-3-4-6-17-26-19-21-9-11-22(23)12-10-21/h9-12,20H,3-8,13-19H2,1-2H3.
What are the key properties of 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene?
1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene has a molecular weight of 429.44 g/mol, XLogP of 6.39, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[6-[4-(3-methylbutoxy)butoxy]hexoxymethyl]benzene is sourced from PubChem (CID 21434067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).