(3-ethyl-1-phosphonoheptyl)phosphonic acid

C9H22O6P2 — CID 87853724

IUPAC(3-ethyl-1-phosphonoheptyl)phosphonic acid
SMILESCCCCC(CC)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H22O6P2/c1-3-5-6-8(4-2)7-9(16(10,11)12)17(13,14)15/h8-9H,3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyAZSYPGZAVDTADN-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.27
Rot. Bonds8

About (3-ethyl-1-phosphonoheptyl)phosphonic acid

(3-ethyl-1-phosphonoheptyl)phosphonic acid (PubChem CID 87853724) has the molecular formula C9H22O6P2 and a molecular weight of 288.22 g/mol. Its IUPAC name is (3-ethyl-1-phosphonoheptyl)phosphonic acid.

Molecular Properties

Compound Name(3-ethyl-1-phosphonoheptyl)phosphonic acid
PubChem CID87853724
Molecular FormulaC9H22O6P2
Molecular Weight288.22 g/mol
Exact Mass288.09
IUPAC Name(3-ethyl-1-phosphonoheptyl)phosphonic acid
SMILESCCCCC(CC)CC(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H22O6P2/c1-3-5-6-8(4-2)7-9(16(10,11)12)17(13,14)15/h8-9H,3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyAZSYPGZAVDTADN-UHFFFAOYSA-N
XLogP2.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.27
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 (3-ethyl-1-phosphonoheptyl)phosphonic acid?
The IUPAC name of (3-ethyl-1-phosphonoheptyl)phosphonic acid (CID 87853724) is (3-ethyl-1-phosphonoheptyl)phosphonic acid.
What is the SMILES notation for (3-ethyl-1-phosphonoheptyl)phosphonic acid?
The canonical SMILES for (3-ethyl-1-phosphonoheptyl)phosphonic acid is CCCCC(CC)CC(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (3-ethyl-1-phosphonoheptyl)phosphonic acid?
The InChIKey is AZSYPGZAVDTADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22O6P2/c1-3-5-6-8(4-2)7-9(16(10,11)12)17(13,14)15/h8-9H,3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of (3-ethyl-1-phosphonoheptyl)phosphonic acid?
(3-ethyl-1-phosphonoheptyl)phosphonic acid has a molecular weight of 288.22 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-phosphonoheptyl)phosphonic acid is sourced from PubChem (CID 87853724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).