4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol

C21H36O — CID 143107044

IUPAC4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol
SMILESCCCCCC(C)(C)C(O)CCc1ccc(CCC)cc1C
InChIInChI=1S/C21H36O/c1-6-8-9-15-21(4,5)20(22)14-13-19-12-11-18(10-7-2)16-17(19)3/h11-12,16,20,22H,6-10,13-15H2,1-5H3
InChIKeyGBOORDXYSZHKCE-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.85
Rot. Bonds10

About 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol

4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol (PubChem CID 143107044) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol
PubChem CID143107044
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol
SMILESCCCCCC(C)(C)C(O)CCc1ccc(CCC)cc1C
InChIInChI=1S/C21H36O/c1-6-8-9-15-21(4,5)20(22)14-13-19-12-11-18(10-7-2)16-17(19)3/h11-12,16,20,22H,6-10,13-15H2,1-5H3
InChIKeyGBOORDXYSZHKCE-UHFFFAOYSA-N
XLogP5.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol?
The IUPAC name of 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol (CID 143107044) is 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol?
The canonical SMILES for 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol is CCCCCC(C)(C)C(O)CCc1ccc(CCC)cc1C.
What is the InChIKey of 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol?
The InChIKey is GBOORDXYSZHKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-6-8-9-15-21(4,5)20(22)14-13-19-12-11-18(10-7-2)16-17(19)3/h11-12,16,20,22H,6-10,13-15H2,1-5H3.
What are the key properties of 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol?
4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol has a molecular weight of 304.52 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2-methyl-4-propylphenyl)nonan-3-ol is sourced from PubChem (CID 143107044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).