2-bromo-1-(4-octoxyphenyl)ethanol

C16H25BrO2 — CID 118331988

IUPAC2-bromo-1-(4-octoxyphenyl)ethanol
SMILESCCCCCCCCOc1ccc(C(O)CBr)cc1
InChIInChI=1S/C16H25BrO2/c1-2-3-4-5-6-7-12-19-15-10-8-14(9-11-15)16(18)13-17/h8-11,16,18H,2-7,12-13H2,1H3
InChIKeyKJXBLRIUPXDPBA-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.85
Rot. Bonds10

About 2-bromo-1-(4-octoxyphenyl)ethanol

2-bromo-1-(4-octoxyphenyl)ethanol (PubChem CID 118331988) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-bromo-1-(4-octoxyphenyl)ethanol.

Molecular Properties

Compound Name2-bromo-1-(4-octoxyphenyl)ethanol
PubChem CID118331988
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name2-bromo-1-(4-octoxyphenyl)ethanol
SMILESCCCCCCCCOc1ccc(C(O)CBr)cc1
InChIInChI=1S/C16H25BrO2/c1-2-3-4-5-6-7-12-19-15-10-8-14(9-11-15)16(18)13-17/h8-11,16,18H,2-7,12-13H2,1H3
InChIKeyKJXBLRIUPXDPBA-UHFFFAOYSA-N
XLogP4.85
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
3-(diethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073822
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
3-(dimethylamino)-1-(4-hexoxyphenyl)propan-1-ol
CID 82073821
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-octoxyphenyl)ethanol?
The IUPAC name of 2-bromo-1-(4-octoxyphenyl)ethanol (CID 118331988) is 2-bromo-1-(4-octoxyphenyl)ethanol.
What is the SMILES notation for 2-bromo-1-(4-octoxyphenyl)ethanol?
The canonical SMILES for 2-bromo-1-(4-octoxyphenyl)ethanol is CCCCCCCCOc1ccc(C(O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-octoxyphenyl)ethanol?
The InChIKey is KJXBLRIUPXDPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-2-3-4-5-6-7-12-19-15-10-8-14(9-11-15)16(18)13-17/h8-11,16,18H,2-7,12-13H2,1H3.
What are the key properties of 2-bromo-1-(4-octoxyphenyl)ethanol?
2-bromo-1-(4-octoxyphenyl)ethanol has a molecular weight of 329.28 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-octoxyphenyl)ethanol is sourced from PubChem (CID 118331988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).