5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid

C17H29O3P — CID 175982044

IUPAC5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid
SMILESCCCCC(CCCC)(c1cc(C)cc(C)c1)P(=O)(O)O
InChIInChI=1S/C17H29O3P/c1-5-7-9-17(10-8-6-2,21(18,19)20)16-12-14(3)11-15(4)13-16/h11-13H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyVOQZKVRMMLIDFN-UHFFFAOYSA-N
MW312.39 g/mol
LogP5.06
Rot. Bonds8

About 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid

5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid (PubChem CID 175982044) has the molecular formula C17H29O3P and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid
PubChem CID175982044
Molecular FormulaC17H29O3P
Molecular Weight312.39 g/mol
Exact Mass312.19
IUPAC Name5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid
SMILESCCCCC(CCCC)(c1cc(C)cc(C)c1)P(=O)(O)O
InChIInChI=1S/C17H29O3P/c1-5-7-9-17(10-8-6-2,21(18,19)20)16-12-14(3)11-15(4)13-16/h11-13H,5-10H2,1-4H3,(H2,18,19,20)
InChIKeyVOQZKVRMMLIDFN-UHFFFAOYSA-N
XLogP5.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.39
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid?
The IUPAC name of 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid (CID 175982044) is 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid.
What is the SMILES notation for 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid?
The canonical SMILES for 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid is CCCCC(CCCC)(c1cc(C)cc(C)c1)P(=O)(O)O.
What is the InChIKey of 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid?
The InChIKey is VOQZKVRMMLIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O3P/c1-5-7-9-17(10-8-6-2,21(18,19)20)16-12-14(3)11-15(4)13-16/h11-13H,5-10H2,1-4H3,(H2,18,19,20).
What are the key properties of 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid?
5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid has a molecular weight of 312.39 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)nonan-5-ylphosphonic acid is sourced from PubChem (CID 175982044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).