1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane

C27H54Br2O3 — CID 139648498

IUPAC1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCBr)OCCCCBr
InChIInChI=1S/C27H54Br2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-25-27(32-24-19-16-21-29)26-31-23-18-15-20-28/h27H,2-26H2,1H3
InChIKeyRBYIRSNDQDEWAM-UHFFFAOYSA-N
MW586.53 g/mol
LogP9.24
Rot. Bonds28

About 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane

1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane (PubChem CID 139648498) has the molecular formula C27H54Br2O3 and a molecular weight of 586.53 g/mol. Its IUPAC name is 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane.

Molecular Properties

Compound Name1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
PubChem CID139648498
Molecular FormulaC27H54Br2O3
Molecular Weight586.53 g/mol
Exact Mass584.24
IUPAC Name1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
SMILESCCCCCCCCCCCCCCCCOCC(COCCCCBr)OCCCCBr
InChIInChI=1S/C27H54Br2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-25-27(32-24-19-16-21-29)26-31-23-18-15-20-28/h27H,2-26H2,1H3
InChIKeyRBYIRSNDQDEWAM-UHFFFAOYSA-N
XLogP9.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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1-[(2S)-2-octadecoxypentoxy]octadecane
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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane?
The IUPAC name of 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane (CID 139648498) is 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane.
What is the SMILES notation for 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane?
The canonical SMILES for 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane is CCCCCCCCCCCCCCCCOCC(COCCCCBr)OCCCCBr.
What is the InChIKey of 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane?
The InChIKey is RBYIRSNDQDEWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54Br2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-30-25-27(32-24-19-16-21-29)26-31-23-18-15-20-28/h27H,2-26H2,1H3.
What are the key properties of 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane?
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane has a molecular weight of 586.53 g/mol, XLogP of 9.24, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane is sourced from PubChem (CID 139648498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).