1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene

C23H39BrO — CID 30567

IUPAC1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene
SMILESCCCCCCCCCCCCOC(CBr)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H39BrO/c1-4-5-6-7-8-9-10-11-12-13-18-25-23(19-24)22-16-14-21(15-17-22)20(2)3/h14-17,20,23H,4-13,18-19H2,1-3H3
InChIKeyIGKJHIYJWOEEQC-UHFFFAOYSA-N
MW411.47 g/mol
LogP8.18
Rot. Bonds15

About 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene

1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene (PubChem CID 30567) has the molecular formula C23H39BrO and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene
PubChem CID30567
Molecular FormulaC23H39BrO
Molecular Weight411.47 g/mol
Exact Mass410.22
IUPAC Name1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene
SMILESCCCCCCCCCCCCOC(CBr)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H39BrO/c1-4-5-6-7-8-9-10-11-12-13-18-25-23(19-24)22-16-14-21(15-17-22)20(2)3/h14-17,20,23H,4-13,18-19H2,1-3H3
InChIKeyIGKJHIYJWOEEQC-UHFFFAOYSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 58.18
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene (CID 30567) is 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene is CCCCCCCCCCCCOC(CBr)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene?
The InChIKey is IGKJHIYJWOEEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39BrO/c1-4-5-6-7-8-9-10-11-12-13-18-25-23(19-24)22-16-14-21(15-17-22)20(2)3/h14-17,20,23H,4-13,18-19H2,1-3H3.
What are the key properties of 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene?
1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene has a molecular weight of 411.47 g/mol, XLogP of 8.18, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-dodecoxyethyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 30567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).