2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol

C23H40O2 — CID 143490263

IUPAC2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol
SMILESCCCCCCCCCc1ccc(C(C)(C)OCCC(C)(C)O)cc1
InChIInChI=1S/C23H40O2/c1-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23(4,5)25-19-18-22(2,3)24/h14-17,24H,6-13,18-19H2,1-5H3
InChIKeyIQPMJJIGYVDODW-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.39
Rot. Bonds13

About 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol

2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol (PubChem CID 143490263) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol
PubChem CID143490263
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol
SMILESCCCCCCCCCc1ccc(C(C)(C)OCCC(C)(C)O)cc1
InChIInChI=1S/C23H40O2/c1-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23(4,5)25-19-18-22(2,3)24/h14-17,24H,6-13,18-19H2,1-5H3
InChIKeyIQPMJJIGYVDODW-UHFFFAOYSA-N
XLogP6.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.39
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

1-tert-butyl-4-undecylbenzene
CID 162402478
4-[2-[4-[2-[4-[2-(3-hydroxy-3-methylbutoxy)propan-2-yl]phenyl]propan-2-yl]phenyl]propan-2-yloxy]butane-2,2-diol
CID 155425959
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473
1-hexyl-4-(trimethoxymethyl)benzene
CID 15918565
1-butyl-4-nonylbenzene
CID 59545302
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
6-(4-ethylphenyl)-2-methylhexan-2-ol
CID 98014254
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
4-hexylphenol;4-(2-methylbutan-2-yl)phenol
CID 70208179
2-[4-[4-[4-(2-hydroxypropan-2-yl)phenyl]butyl]phenyl]propan-2-ol
CID 129085386
1-[4-(6-methylheptyl)phenyl]-1-nonoxyethane-1,2-diol
CID 140823664

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol?
The IUPAC name of 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol (CID 143490263) is 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol?
The canonical SMILES for 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol is CCCCCCCCCc1ccc(C(C)(C)OCCC(C)(C)O)cc1.
What is the InChIKey of 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol?
The InChIKey is IQPMJJIGYVDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c1-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)23(4,5)25-19-18-22(2,3)24/h14-17,24H,6-13,18-19H2,1-5H3.
What are the key properties of 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol?
2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol has a molecular weight of 348.57 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol is sourced from PubChem (CID 143490263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).