2-ethyl-6-phosphonooctanoic acid

C10H21O5P — CID 89335003

IUPAC2-ethyl-6-phosphonooctanoic acid
SMILESCCC(CCCC(CC)P(=O)(O)O)C(=O)O
InChIInChI=1S/C10H21O5P/c1-3-8(10(11)12)6-5-7-9(4-2)16(13,14)15/h8-9H,3-7H2,1-2H3,(H,11,12)(H2,13,14,15)
InChIKeyNBSAWTZPCGQPJW-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.22
Rot. Bonds8

About 2-ethyl-6-phosphonooctanoic acid

2-ethyl-6-phosphonooctanoic acid (PubChem CID 89335003) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-ethyl-6-phosphonooctanoic acid.

Molecular Properties

Compound Name2-ethyl-6-phosphonooctanoic acid
PubChem CID89335003
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name2-ethyl-6-phosphonooctanoic acid
SMILESCCC(CCCC(CC)P(=O)(O)O)C(=O)O
InChIInChI=1S/C10H21O5P/c1-3-8(10(11)12)6-5-7-9(4-2)16(13,14)15/h8-9H,3-7H2,1-2H3,(H,11,12)(H2,13,14,15)
InChIKeyNBSAWTZPCGQPJW-UHFFFAOYSA-N
XLogP2.22
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-6-propylheptanedioic acid
CID 154140899
nonan-3-ylphosphonic acid
CID 151472369
2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
5-chloro-2-ethylpentanoic acid
CID 55301111
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-phosphonooctanoic acid?
The IUPAC name of 2-ethyl-6-phosphonooctanoic acid (CID 89335003) is 2-ethyl-6-phosphonooctanoic acid.
What is the SMILES notation for 2-ethyl-6-phosphonooctanoic acid?
The canonical SMILES for 2-ethyl-6-phosphonooctanoic acid is CCC(CCCC(CC)P(=O)(O)O)C(=O)O.
What is the InChIKey of 2-ethyl-6-phosphonooctanoic acid?
The InChIKey is NBSAWTZPCGQPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-3-8(10(11)12)6-5-7-9(4-2)16(13,14)15/h8-9H,3-7H2,1-2H3,(H,11,12)(H2,13,14,15).
What are the key properties of 2-ethyl-6-phosphonooctanoic acid?
2-ethyl-6-phosphonooctanoic acid has a molecular weight of 252.25 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-phosphonooctanoic acid is sourced from PubChem (CID 89335003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).