hexylbenzene;pentan-3-one;phenol

C23H34O2 — CID 161093269

IUPAChexylbenzene;pentan-3-one;phenol
SMILESCCC(=O)CC.CCCCCCc1ccccc1.Oc1ccccc1
InChIInChI=1S/C12H18.C6H6O.C5H10O/c1-2-3-4-6-9-12-10-7-5-8-11-12;7-6-4-2-1-3-5-6;1-3-5(6)4-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-5,7H;3-4H2,1-2H3
InChIKeyUHLPEVQLLUUMIH-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.58
Rot. Bonds7

About hexylbenzene;pentan-3-one;phenol

hexylbenzene;pentan-3-one;phenol (PubChem CID 161093269) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is hexylbenzene;pentan-3-one;phenol.

Molecular Properties

Compound Namehexylbenzene;pentan-3-one;phenol
PubChem CID161093269
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Namehexylbenzene;pentan-3-one;phenol
SMILESCCC(=O)CC.CCCCCCc1ccccc1.Oc1ccccc1
InChIInChI=1S/C12H18.C6H6O.C5H10O/c1-2-3-4-6-9-12-10-7-5-8-11-12;7-6-4-2-1-3-5-6;1-3-5(6)4-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-5,7H;3-4H2,1-2H3
InChIKeyUHLPEVQLLUUMIH-UHFFFAOYSA-N
XLogP6.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodecylbenzene;phenol
CID 159734519
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
dodecane;phenol
CID 157210063

Frequently Asked Questions

What is the IUPAC name of hexylbenzene;pentan-3-one;phenol?
The IUPAC name of hexylbenzene;pentan-3-one;phenol (CID 161093269) is hexylbenzene;pentan-3-one;phenol.
What is the SMILES notation for hexylbenzene;pentan-3-one;phenol?
The canonical SMILES for hexylbenzene;pentan-3-one;phenol is CCC(=O)CC.CCCCCCc1ccccc1.Oc1ccccc1.
What is the InChIKey of hexylbenzene;pentan-3-one;phenol?
The InChIKey is UHLPEVQLLUUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C6H6O.C5H10O/c1-2-3-4-6-9-12-10-7-5-8-11-12;7-6-4-2-1-3-5-6;1-3-5(6)4-2/h5,7-8,10-11H,2-4,6,9H2,1H3;1-5,7H;3-4H2,1-2H3.
What are the key properties of hexylbenzene;pentan-3-one;phenol?
hexylbenzene;pentan-3-one;phenol has a molecular weight of 342.52 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexylbenzene;pentan-3-one;phenol is sourced from PubChem (CID 161093269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).