2-dodecyl-3-nonan-3-ylphenol

C27H48O — CID 174777287

IUPAC2-dodecyl-3-nonan-3-ylphenol
SMILESCCCCCCCCCCCCc1c(O)cccc1C(CC)CCCCCC
InChIInChI=1S/C27H48O/c1-4-7-9-11-12-13-14-15-16-18-21-26-25(22-19-23-27(26)28)24(6-3)20-17-10-8-5-2/h19,22-24,28H,4-18,20-21H2,1-3H3
InChIKeyOXYGTZXVOUUUQH-UHFFFAOYSA-N
MW388.68 g/mol
LogP9.32
Rot. Bonds18

About 2-dodecyl-3-nonan-3-ylphenol

2-dodecyl-3-nonan-3-ylphenol (PubChem CID 174777287) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 2-dodecyl-3-nonan-3-ylphenol.

Molecular Properties

Compound Name2-dodecyl-3-nonan-3-ylphenol
PubChem CID174777287
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name2-dodecyl-3-nonan-3-ylphenol
SMILESCCCCCCCCCCCCc1c(O)cccc1C(CC)CCCCCC
InChIInChI=1S/C27H48O/c1-4-7-9-11-12-13-14-15-16-18-21-26-25(22-19-23-27(26)28)24(6-3)20-17-10-8-5-2/h19,22-24,28H,4-18,20-21H2,1-3H3
InChIKeyOXYGTZXVOUUUQH-UHFFFAOYSA-N
XLogP9.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hexan-3-yl-2-nonylphenol
CID 174697937
2-decyl-3-hexan-3-ylphenol
CID 174709915
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
2-(2-nonan-3-ylphenyl)phenol
CID 66866452
2-pentylbenzene-1,3-diol
CID 15007741
1-decan-3-yl-2-methylbenzene
CID 152506171
2-pentadecan-6-ylphenol
CID 66865451
2-hexyl-3-methylphenol
CID 28322
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-3-nonan-3-ylphenol?
The IUPAC name of 2-dodecyl-3-nonan-3-ylphenol (CID 174777287) is 2-dodecyl-3-nonan-3-ylphenol.
What is the SMILES notation for 2-dodecyl-3-nonan-3-ylphenol?
The canonical SMILES for 2-dodecyl-3-nonan-3-ylphenol is CCCCCCCCCCCCc1c(O)cccc1C(CC)CCCCCC.
What is the InChIKey of 2-dodecyl-3-nonan-3-ylphenol?
The InChIKey is OXYGTZXVOUUUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O/c1-4-7-9-11-12-13-14-15-16-18-21-26-25(22-19-23-27(26)28)24(6-3)20-17-10-8-5-2/h19,22-24,28H,4-18,20-21H2,1-3H3.
What are the key properties of 2-dodecyl-3-nonan-3-ylphenol?
2-dodecyl-3-nonan-3-ylphenol has a molecular weight of 388.68 g/mol, XLogP of 9.32, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-3-nonan-3-ylphenol is sourced from PubChem (CID 174777287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).