[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid

C11H22O8P2 — CID 89367393

IUPAC[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid
SMILESCP(=O)(O)CCC(=O)OCCCCC(=O)CCP(=O)(O)O
InChIInChI=1S/C11H22O8P2/c1-20(14,15)8-6-11(13)19-7-3-2-4-10(12)5-9-21(16,17)18/h2-9H2,1H3,(H,14,15)(H2,16,17,18)
InChIKeyXIHVBTLXZXIPQT-UHFFFAOYSA-N
MW344.24 g/mol
LogP1.13
Rot. Bonds11

About [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid

[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid (PubChem CID 89367393) has the molecular formula C11H22O8P2 and a molecular weight of 344.24 g/mol. Its IUPAC name is [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid.

Molecular Properties

Compound Name[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid
PubChem CID89367393
Molecular FormulaC11H22O8P2
Molecular Weight344.24 g/mol
Exact Mass344.08
IUPAC Name[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid
SMILESCP(=O)(O)CCC(=O)OCCCCC(=O)CCP(=O)(O)O
InChIInChI=1S/C11H22O8P2/c1-20(14,15)8-6-11(13)19-7-3-2-4-10(12)5-9-21(16,17)18/h2-9H2,1H3,(H,14,15)(H2,16,17,18)
InChIKeyXIHVBTLXZXIPQT-UHFFFAOYSA-N
XLogP1.13
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
(3-oxo-3-propoxypropyl)phosphonic acid
CID 87358986
[3-oxo-3-(5-prop-2-enoyloxyhexoxy)propyl]phosphonic acid
CID 141274929
[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
CID 132594746
10-bromodecyl 8-bromooctanoate
CID 71420607
2-methoxyethyl 5-methoxypentanoate
CID 58454735
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
pentyl hexanoate
CID 10886
sodium;hydride;octadecyl hexadecanoate
CID 174467496
propyl 3-dimethylphosphorylpropanoate
CID 175015026
4-phosphonooxybutyl tetradecanoate
CID 15175669

Frequently Asked Questions

What is the IUPAC name of [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid?
The IUPAC name of [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid (CID 89367393) is [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid.
What is the SMILES notation for [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid?
The canonical SMILES for [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid is CP(=O)(O)CCC(=O)OCCCCC(=O)CCP(=O)(O)O.
What is the InChIKey of [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid?
The InChIKey is XIHVBTLXZXIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O8P2/c1-20(14,15)8-6-11(13)19-7-3-2-4-10(12)5-9-21(16,17)18/h2-9H2,1H3,(H,14,15)(H2,16,17,18).
What are the key properties of [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid?
[7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid has a molecular weight of 344.24 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-3-oxoheptyl]phosphonic acid is sourced from PubChem (CID 89367393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).