4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol

C29H52O6 — CID 150956791

IUPAC4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol
SMILESCCCCCCCCC(CCCC(O)COCCc1ccc(O)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C29H52O6/c1-5-9-10-11-12-13-15-26(29(33-6-2,34-7-3)35-8-4)16-14-17-28(31)24-32-23-22-25-18-20-27(30)21-19-25/h18-21,26,28,30-31H,5-17,22-24H2,1-4H3
InChIKeyLLGGMJRICZAAFF-UHFFFAOYSA-N
MW496.73 g/mol
LogP6.61
Rot. Bonds23

About 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol

4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol (PubChem CID 150956791) has the molecular formula C29H52O6 and a molecular weight of 496.73 g/mol. Its IUPAC name is 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol
PubChem CID150956791
Molecular FormulaC29H52O6
Molecular Weight496.73 g/mol
Exact Mass496.38
IUPAC Name4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol
SMILESCCCCCCCCC(CCCC(O)COCCc1ccc(O)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C29H52O6/c1-5-9-10-11-12-13-15-26(29(33-6-2,34-7-3)35-8-4)16-14-17-28(31)24-32-23-22-25-18-20-27(30)21-19-25/h18-21,26,28,30-31H,5-17,22-24H2,1-4H3
InChIKeyLLGGMJRICZAAFF-UHFFFAOYSA-N
XLogP6.61
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-ethoxypentan-3-yl)undecyl]phenol
CID 152630949
1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151815947
1-(1-iodoethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151133876
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
4-(2-pentoxyethyl)phenol
CID 67806399
1-[2-(2-hydroxydodecoxy)ethoxy]dodecan-2-ol
CID 11796902
4-(1,1,1-triethoxydecan-2-yloxy)phenol
CID 150429547
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
4-[2-[(2S)-2-propoxypropoxy]ethyl]phenol
CID 57154335
methanolate;nickel(3+);4-octylphenol
CID 159960852
2-(2-hydroxyethoxy)ethanol;4-octylphenol
CID 158887559

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol?
The IUPAC name of 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol (CID 150956791) is 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol.
What is the SMILES notation for 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol?
The canonical SMILES for 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol is CCCCCCCCC(CCCC(O)COCCc1ccc(O)cc1)C(OCC)(OCC)OCC.
What is the InChIKey of 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol?
The InChIKey is LLGGMJRICZAAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O6/c1-5-9-10-11-12-13-15-26(29(33-6-2,34-7-3)35-8-4)16-14-17-28(31)24-32-23-22-25-18-20-27(30)21-19-25/h18-21,26,28,30-31H,5-17,22-24H2,1-4H3.
What are the key properties of 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol?
4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol has a molecular weight of 496.73 g/mol, XLogP of 6.61, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-hydroxy-6-(triethoxymethyl)tetradecoxy]ethyl]phenol is sourced from PubChem (CID 150956791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).