5-cyano-5-ethyl-3-phosphonoheptanoic acid

C10H18NO5P — CID 139898511

IUPAC5-cyano-5-ethyl-3-phosphonoheptanoic acid
SMILESCCC(C#N)(CC)CC(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C10H18NO5P/c1-3-10(4-2,7-11)6-8(5-9(12)13)17(14,15)16/h8H,3-6H2,1-2H3,(H,12,13)(H2,14,15,16)
InChIKeyLQEYOYVYOFBIKV-UHFFFAOYSA-N
MW263.23 g/mol
LogP1.73
Rot. Bonds7

About 5-cyano-5-ethyl-3-phosphonoheptanoic acid

5-cyano-5-ethyl-3-phosphonoheptanoic acid (PubChem CID 139898511) has the molecular formula C10H18NO5P and a molecular weight of 263.23 g/mol. Its IUPAC name is 5-cyano-5-ethyl-3-phosphonoheptanoic acid.

Molecular Properties

Compound Name5-cyano-5-ethyl-3-phosphonoheptanoic acid
PubChem CID139898511
Molecular FormulaC10H18NO5P
Molecular Weight263.23 g/mol
Exact Mass263.09
IUPAC Name5-cyano-5-ethyl-3-phosphonoheptanoic acid
SMILESCCC(C#N)(CC)CC(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C10H18NO5P/c1-3-10(4-2,7-11)6-8(5-9(12)13)17(14,15)16/h8H,3-6H2,1-2H3,(H,12,13)(H2,14,15,16)
InChIKeyLQEYOYVYOFBIKV-UHFFFAOYSA-N
XLogP1.73
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-ethyl-3-phosphonoheptanoic acid?
The IUPAC name of 5-cyano-5-ethyl-3-phosphonoheptanoic acid (CID 139898511) is 5-cyano-5-ethyl-3-phosphonoheptanoic acid.
What is the SMILES notation for 5-cyano-5-ethyl-3-phosphonoheptanoic acid?
The canonical SMILES for 5-cyano-5-ethyl-3-phosphonoheptanoic acid is CCC(C#N)(CC)CC(CC(=O)O)P(=O)(O)O.
What is the InChIKey of 5-cyano-5-ethyl-3-phosphonoheptanoic acid?
The InChIKey is LQEYOYVYOFBIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO5P/c1-3-10(4-2,7-11)6-8(5-9(12)13)17(14,15)16/h8H,3-6H2,1-2H3,(H,12,13)(H2,14,15,16).
What are the key properties of 5-cyano-5-ethyl-3-phosphonoheptanoic acid?
5-cyano-5-ethyl-3-phosphonoheptanoic acid has a molecular weight of 263.23 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-ethyl-3-phosphonoheptanoic acid is sourced from PubChem (CID 139898511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).