2,3-bis(1-cyclohexyloxyhexyl)phenol

C30H50O3 — CID 67181798

IUPAC2,3-bis(1-cyclohexyloxyhexyl)phenol
SMILESCCCCCC(OC1CCCCC1)c1cccc(O)c1C(CCCCC)OC1CCCCC1
InChIInChI=1S/C30H50O3/c1-3-5-9-22-28(32-24-16-11-7-12-17-24)26-20-15-21-27(31)30(26)29(23-10-6-4-2)33-25-18-13-8-14-19-25/h15,20-21,24-25,28-29,31H,3-14,16-19,22-23H2,1-2H3
InChIKeyFKTUMWQFPGXYPG-UHFFFAOYSA-N
MW458.73 g/mol
LogP9.33
Rot. Bonds14

About 2,3-bis(1-cyclohexyloxyhexyl)phenol

2,3-bis(1-cyclohexyloxyhexyl)phenol (PubChem CID 67181798) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 2,3-bis(1-cyclohexyloxyhexyl)phenol.

Molecular Properties

Compound Name2,3-bis(1-cyclohexyloxyhexyl)phenol
PubChem CID67181798
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name2,3-bis(1-cyclohexyloxyhexyl)phenol
SMILESCCCCCC(OC1CCCCC1)c1cccc(O)c1C(CCCCC)OC1CCCCC1
InChIInChI=1S/C30H50O3/c1-3-5-9-22-28(32-24-16-11-7-12-17-24)26-20-15-21-27(31)30(26)29(23-10-6-4-2)33-25-18-13-8-14-19-25/h15,20-21,24-25,28-29,31H,3-14,16-19,22-23H2,1-2H3
InChIKeyFKTUMWQFPGXYPG-UHFFFAOYSA-N
XLogP9.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-undecan-5-ylbenzene-1,3-diol
CID 67418377
2,3-bis(dihexoxymethyl)phenol
CID 151229465
1-(1-hydroperoxyundecyl)-2-methylbenzene
CID 87550617
2-pentadecan-6-ylphenol
CID 66865451
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
2,3-dimethylphenol;octylcyclopentane
CID 145059039
2-dodecyl-3-nonan-3-ylphenol
CID 174777287
N-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 62106999
2-dodecan-3-ylphenol
CID 12820018
2-tetradecan-3-ylphenol
CID 66866793
2,6-dicyclohexyl-4-[1-(3,5-dicyclohexyl-4-hydroxyphenyl)heptyl]phenol
CID 139824888

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-cyclohexyloxyhexyl)phenol?
The IUPAC name of 2,3-bis(1-cyclohexyloxyhexyl)phenol (CID 67181798) is 2,3-bis(1-cyclohexyloxyhexyl)phenol.
What is the SMILES notation for 2,3-bis(1-cyclohexyloxyhexyl)phenol?
The canonical SMILES for 2,3-bis(1-cyclohexyloxyhexyl)phenol is CCCCCC(OC1CCCCC1)c1cccc(O)c1C(CCCCC)OC1CCCCC1.
What is the InChIKey of 2,3-bis(1-cyclohexyloxyhexyl)phenol?
The InChIKey is FKTUMWQFPGXYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-3-5-9-22-28(32-24-16-11-7-12-17-24)26-20-15-21-27(31)30(26)29(23-10-6-4-2)33-25-18-13-8-14-19-25/h15,20-21,24-25,28-29,31H,3-14,16-19,22-23H2,1-2H3.
What are the key properties of 2,3-bis(1-cyclohexyloxyhexyl)phenol?
2,3-bis(1-cyclohexyloxyhexyl)phenol has a molecular weight of 458.73 g/mol, XLogP of 9.33, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-cyclohexyloxyhexyl)phenol is sourced from PubChem (CID 67181798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).