1-(4-heptylphenyl)-1-phenylethanol

C21H28O — CID 59545473

IUPAC1-(4-heptylphenyl)-1-phenylethanol
SMILESCCCCCCCc1ccc(C(C)(O)c2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-3-4-5-6-8-11-18-14-16-20(17-15-18)21(2,22)19-12-9-7-10-13-19/h7,9-10,12-17,22H,3-6,8,11H2,1-2H3
InChIKeyJAGWMUKGZQRONM-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.46
Rot. Bonds8

About 1-(4-heptylphenyl)-1-phenylethanol

1-(4-heptylphenyl)-1-phenylethanol (PubChem CID 59545473) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-(4-heptylphenyl)-1-phenylethanol.

Molecular Properties

Compound Name1-(4-heptylphenyl)-1-phenylethanol
PubChem CID59545473
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-(4-heptylphenyl)-1-phenylethanol
SMILESCCCCCCCc1ccc(C(C)(O)c2ccccc2)cc1
InChIInChI=1S/C21H28O/c1-3-4-5-6-8-11-18-14-16-20(17-15-18)21(2,22)19-12-9-7-10-13-19/h7,9-10,12-17,22H,3-6,8,11H2,1-2H3
InChIKeyJAGWMUKGZQRONM-UHFFFAOYSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-nonylphenol;4-(2-phenylpropan-2-yl)phenol
CID 19993999
1-tert-butyl-4-undecylbenzene
CID 162402478
hexylbenzene;hydrogen peroxide
CID 90001206
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
[(4-hexylphenyl)-diphenylmethyl] thiohypochlorite
CID 22894487
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylphenyl)-1-phenylethanol?
The IUPAC name of 1-(4-heptylphenyl)-1-phenylethanol (CID 59545473) is 1-(4-heptylphenyl)-1-phenylethanol.
What is the SMILES notation for 1-(4-heptylphenyl)-1-phenylethanol?
The canonical SMILES for 1-(4-heptylphenyl)-1-phenylethanol is CCCCCCCc1ccc(C(C)(O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-heptylphenyl)-1-phenylethanol?
The InChIKey is JAGWMUKGZQRONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-3-4-5-6-8-11-18-14-16-20(17-15-18)21(2,22)19-12-9-7-10-13-19/h7,9-10,12-17,22H,3-6,8,11H2,1-2H3.
What are the key properties of 1-(4-heptylphenyl)-1-phenylethanol?
1-(4-heptylphenyl)-1-phenylethanol has a molecular weight of 296.45 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylphenyl)-1-phenylethanol is sourced from PubChem (CID 59545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).