2,3-bis(dihexoxymethyl)phenol

C32H58O5 — CID 151229465

IUPAC2,3-bis(dihexoxymethyl)phenol
SMILESCCCCCCOC(OCCCCCC)c1cccc(O)c1C(OCCCCCC)OCCCCCC
InChIInChI=1S/C32H58O5/c1-5-9-13-17-24-34-31(35-25-18-14-10-6-2)28-22-21-23-29(33)30(28)32(36-26-19-15-11-7-3)37-27-20-16-12-8-4/h21-23,31-33H,5-20,24-27H2,1-4H3
InChIKeyNNYZDEMIXQWPLG-UHFFFAOYSA-N
MW522.81 g/mol
LogP9.78
Rot. Bonds26

About 2,3-bis(dihexoxymethyl)phenol

2,3-bis(dihexoxymethyl)phenol (PubChem CID 151229465) has the molecular formula C32H58O5 and a molecular weight of 522.81 g/mol. Its IUPAC name is 2,3-bis(dihexoxymethyl)phenol.

Molecular Properties

Compound Name2,3-bis(dihexoxymethyl)phenol
PubChem CID151229465
Molecular FormulaC32H58O5
Molecular Weight522.81 g/mol
Exact Mass522.43
IUPAC Name2,3-bis(dihexoxymethyl)phenol
SMILESCCCCCCOC(OCCCCCC)c1cccc(O)c1C(OCCCCCC)OCCCCCC
InChIInChI=1S/C32H58O5/c1-5-9-13-17-24-34-31(35-25-18-14-10-6-2)28-22-21-23-29(33)30(28)32(36-26-19-15-11-7-3)37-27-20-16-12-8-4/h21-23,31-33H,5-20,24-27H2,1-4H3
InChIKeyNNYZDEMIXQWPLG-UHFFFAOYSA-N
XLogP9.78
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.81
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

didecoxymethylbenzene
CID 150039155
2-undecan-5-ylbenzene-1,3-diol
CID 67418377
3-tetradecoxybenzene-1,2-diol
CID 152769078
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
3-(dibutoxymethyl)phenol
CID 71333002
2,3-bis(1-cyclohexyloxyhexyl)phenol
CID 67181798
hexyl 3-ethyl-2-[hydroxy-(2-hydroxyphenyl)methyl]benzoate
CID 68805772
tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite
CID 87744886
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
CID 114773562
2-tridecoxyphenol
CID 67178320
2,6-diheptoxyphenol
CID 57426104

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(dihexoxymethyl)phenol?
The IUPAC name of 2,3-bis(dihexoxymethyl)phenol (CID 151229465) is 2,3-bis(dihexoxymethyl)phenol.
What is the SMILES notation for 2,3-bis(dihexoxymethyl)phenol?
The canonical SMILES for 2,3-bis(dihexoxymethyl)phenol is CCCCCCOC(OCCCCCC)c1cccc(O)c1C(OCCCCCC)OCCCCCC.
What is the InChIKey of 2,3-bis(dihexoxymethyl)phenol?
The InChIKey is NNYZDEMIXQWPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O5/c1-5-9-13-17-24-34-31(35-25-18-14-10-6-2)28-22-21-23-29(33)30(28)32(36-26-19-15-11-7-3)37-27-20-16-12-8-4/h21-23,31-33H,5-20,24-27H2,1-4H3.
What are the key properties of 2,3-bis(dihexoxymethyl)phenol?
2,3-bis(dihexoxymethyl)phenol has a molecular weight of 522.81 g/mol, XLogP of 9.78, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(dihexoxymethyl)phenol is sourced from PubChem (CID 151229465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).