(4-ethyl-1-phosphonooctan-2-yl)phosphonic acid

C10H24O6P2 — CID 87853153

IUPAC(4-ethyl-1-phosphonooctan-2-yl)phosphonic acid
SMILESCCCCC(CC)CC(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H24O6P2/c1-3-5-6-9(4-2)7-10(18(14,15)16)8-17(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyFPKYKZOEJPVKQG-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.32
Rot. Bonds9

About (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid

(4-ethyl-1-phosphonooctan-2-yl)phosphonic acid (PubChem CID 87853153) has the molecular formula C10H24O6P2 and a molecular weight of 302.24 g/mol. Its IUPAC name is (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(4-ethyl-1-phosphonooctan-2-yl)phosphonic acid
PubChem CID87853153
Molecular FormulaC10H24O6P2
Molecular Weight302.24 g/mol
Exact Mass302.10
IUPAC Name(4-ethyl-1-phosphonooctan-2-yl)phosphonic acid
SMILESCCCCC(CC)CC(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H24O6P2/c1-3-5-6-9(4-2)7-10(18(14,15)16)8-17(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyFPKYKZOEJPVKQG-UHFFFAOYSA-N
XLogP2.32
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid?
The IUPAC name of (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid (CID 87853153) is (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid.
What is the SMILES notation for (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid?
The canonical SMILES for (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid is CCCCC(CC)CC(CP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid?
The InChIKey is FPKYKZOEJPVKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24O6P2/c1-3-5-6-9(4-2)7-10(18(14,15)16)8-17(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid?
(4-ethyl-1-phosphonooctan-2-yl)phosphonic acid has a molecular weight of 302.24 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-phosphonooctan-2-yl)phosphonic acid is sourced from PubChem (CID 87853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).