4-[3-(3-ethoxypentan-3-yl)undecyl]phenol

C24H42O2 — CID 152630949

IUPAC4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
SMILESCCCCCCCCC(CCc1ccc(O)cc1)C(CC)(CC)OCC
InChIInChI=1S/C24H42O2/c1-5-9-10-11-12-13-14-22(24(6-2,7-3)26-8-4)18-15-21-16-19-23(25)20-17-21/h16-17,19-20,22,25H,5-15,18H2,1-4H3
InChIKeyZDNBPTSTPXFANF-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.29
Rot. Bonds15

About 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol

4-[3-(3-ethoxypentan-3-yl)undecyl]phenol (PubChem CID 152630949) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol.

Molecular Properties

Compound Name4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
PubChem CID152630949
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
SMILESCCCCCCCCC(CCc1ccc(O)cc1)C(CC)(CC)OCC
InChIInChI=1S/C24H42O2/c1-5-9-10-11-12-13-14-22(24(6-2,7-3)26-8-4)18-15-21-16-19-23(25)20-17-21/h16-17,19-20,22,25H,5-15,18H2,1-4H3
InChIKeyZDNBPTSTPXFANF-UHFFFAOYSA-N
XLogP7.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.29
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

4-(3-heptyldodecyl)phenol
CID 118876079
4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol
CID 150956791
1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151815947
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
4-[3-[cyclohexyl(dimethoxy)methyl]undecyl]phenol
CID 152514984
1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151133876
barium(2+);hydride;4-nonylphenol
CID 173156845
calcium;hydride;4-tetradecylphenol
CID 174582359
calcium;hydride;4-octylphenol
CID 173256756
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol?
The IUPAC name of 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol (CID 152630949) is 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol.
What is the SMILES notation for 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol?
The canonical SMILES for 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol is CCCCCCCCC(CCc1ccc(O)cc1)C(CC)(CC)OCC.
What is the InChIKey of 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol?
The InChIKey is ZDNBPTSTPXFANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-5-9-10-11-12-13-14-22(24(6-2,7-3)26-8-4)18-15-21-16-19-23(25)20-17-21/h16-17,19-20,22,25H,5-15,18H2,1-4H3.
What are the key properties of 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol?
4-[3-(3-ethoxypentan-3-yl)undecyl]phenol has a molecular weight of 362.60 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-ethoxypentan-3-yl)undecyl]phenol is sourced from PubChem (CID 152630949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).