3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol

C23H32O3 — CID 167175475

IUPAC3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol
SMILESCCC(C)(CCOC)Cc1ccc(-c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C23H32O3/c1-4-23(2,14-17-25-3)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-16-5-15-24/h6-13,24H,4-5,14-18H2,1-3H3
InChIKeyFTRFGUYMMCQSKP-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.11
Rot. Bonds11

About 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol

3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol (PubChem CID 167175475) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol
PubChem CID167175475
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol
SMILESCCC(C)(CCOC)Cc1ccc(-c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C23H32O3/c1-4-23(2,14-17-25-3)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-16-5-15-24/h6-13,24H,4-5,14-18H2,1-3H3
InChIKeyFTRFGUYMMCQSKP-UHFFFAOYSA-N
XLogP5.11
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.11
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

4-[4-[4-(4-hydroxybutoxy)phenyl]phenoxy]butan-1-ol
CID 71340264
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CID 15113939
1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
CID 121317732
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
2-ethyl-2-methyl-5-phenoxypentan-1-ol
CID 66059804
cis-methyl (1R,2S)-2-[2-[4-(2-ethyl-2-methylpentyl)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 143689334
3-[4-[4-[4-(3-hydroxypropoxy)-3-pentylphenyl]phenyl]phenoxy]propan-1-ol
CID 174566035
4-[[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]methoxy]benzoic acid
CID 102343472
3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
CID 58085326

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol (CID 167175475) is 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol is CCC(C)(CCOC)Cc1ccc(-c2ccc(OCCCO)cc2)cc1.
What is the InChIKey of 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol?
The InChIKey is FTRFGUYMMCQSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-4-23(2,14-17-25-3)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-16-5-15-24/h6-13,24H,4-5,14-18H2,1-3H3.
What are the key properties of 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol?
3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol has a molecular weight of 356.51 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol is sourced from PubChem (CID 167175475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).