5-propylnonan-5-ylphosphonic acid

C12H27O3P — CID 19438491

IUPAC5-propylnonan-5-ylphosphonic acid
SMILESCCCCC(CCC)(CCCC)P(=O)(O)O
InChIInChI=1S/C12H27O3P/c1-4-7-10-12(9-6-3,11-8-5-2)16(13,14)15/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyGIFDUOWSVNYIJY-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.08
Rot. Bonds9

About 5-propylnonan-5-ylphosphonic acid

5-propylnonan-5-ylphosphonic acid (PubChem CID 19438491) has the molecular formula C12H27O3P and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-propylnonan-5-ylphosphonic acid.

Molecular Properties

Compound Name5-propylnonan-5-ylphosphonic acid
PubChem CID19438491
Molecular FormulaC12H27O3P
Molecular Weight250.32 g/mol
Exact Mass250.17
IUPAC Name5-propylnonan-5-ylphosphonic acid
SMILESCCCCC(CCC)(CCCC)P(=O)(O)O
InChIInChI=1S/C12H27O3P/c1-4-7-10-12(9-6-3,11-8-5-2)16(13,14)15/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyGIFDUOWSVNYIJY-UHFFFAOYSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
(1-oxo-1-propoxy-4-propyloctan-4-yl)phosphonic acid
CID 87358687
3-ethylicosan-3-ylphosphonic acid
CID 146503819
3-ethyldecan-3-ylphosphonic acid
CID 20522343
[1,1,1-trifluoro-3-(2,2,2-trifluoroethyl)hexan-3-yl]phosphonic acid
CID 87156096
4-(2-butoxy-2-oxoethyl)octan-4-ylphosphonic acid
CID 87358108
4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
5-butylnonan-5-amine;phosphoric acid
CID 88962478
phosphoric acid;5-propyl-N-(5-propylnonan-5-yl)nonan-5-amine
CID 87917867
(2-methyl-3-propan-2-ylheptan-3-yl)phosphonic acid
CID 174818285
azanium [1-azaniumyl-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
CID 139077100
5,5-dibutylhexadecane;phosphoric acid
CID 175353536

Frequently Asked Questions

What is the IUPAC name of 5-propylnonan-5-ylphosphonic acid?
The IUPAC name of 5-propylnonan-5-ylphosphonic acid (CID 19438491) is 5-propylnonan-5-ylphosphonic acid.
What is the SMILES notation for 5-propylnonan-5-ylphosphonic acid?
The canonical SMILES for 5-propylnonan-5-ylphosphonic acid is CCCCC(CCC)(CCCC)P(=O)(O)O.
What is the InChIKey of 5-propylnonan-5-ylphosphonic acid?
The InChIKey is GIFDUOWSVNYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3P/c1-4-7-10-12(9-6-3,11-8-5-2)16(13,14)15/h4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 5-propylnonan-5-ylphosphonic acid?
5-propylnonan-5-ylphosphonic acid has a molecular weight of 250.32 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propylnonan-5-ylphosphonic acid is sourced from PubChem (CID 19438491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).