2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid

C8H16O11P2 — CID 21464979

IUPAC2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
SMILESCC(O)CC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H16O11P2/c1-4(9)2-8(7(12)13,21(17,18)19)3-5(6(10)11)20(14,15)16/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyJJZFLLAZNZLYLA-UHFFFAOYSA-N
MW350.15 g/mol
LogP-1.22
Rot. Bonds8

About 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid

2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid (PubChem CID 21464979) has the molecular formula C8H16O11P2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
PubChem CID21464979
Molecular FormulaC8H16O11P2
Molecular Weight350.15 g/mol
Exact Mass350.02
IUPAC Name2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid
SMILESCC(O)CC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H16O11P2/c1-4(9)2-8(7(12)13,21(17,18)19)3-5(6(10)11)20(14,15)16/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyJJZFLLAZNZLYLA-UHFFFAOYSA-N
XLogP-1.22
TPSA209.89 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.15
LogP ≤ 5-1.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphosphono-2-(thiophen-3-ylmethyl)pentanedioic acid
CID 21465007
4,4,4-trifluoro-2-phosphonobutanoic acid
CID 90279964
2-phenyl-2,4-diphosphonopentanedioic acid
CID 21464953
2-(4-methylsulfinylphenyl)-2,4-diphosphonopentanedioic acid
CID 21465009
(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium
CID 57318590
(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
CID 57110164
2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 139534760
2-(dibromoamino)-4-methyl-2-phosphonopentanoic acid
CID 143939571
(1,2-dicarboxy-4-hydroxy-2-methylpentyl)-trimethylazanium
CID 87443548
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
2-(5-chloro-2-pyridinyl)-2,4-diphosphonopentanedioic acid
CID 21464975
2-ethyl-2-phosphonohexanoic acid
CID 88688583

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid?
The IUPAC name of 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid (CID 21464979) is 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid.
What is the SMILES notation for 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid?
The canonical SMILES for 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid is CC(O)CC(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid?
The InChIKey is JJZFLLAZNZLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O11P2/c1-4(9)2-8(7(12)13,21(17,18)19)3-5(6(10)11)20(14,15)16/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid?
2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid has a molecular weight of 350.15 g/mol, XLogP of -1.22, 8 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-2,4-diphosphonopentanedioic acid is sourced from PubChem (CID 21464979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).