2-carboxyoct-1-enyl-hydroxy-oxophosphanium

C9H16O4P+ — CID 173403796

IUPAC2-carboxyoct-1-enyl-hydroxy-oxophosphanium
SMILESCCCCCCC(=C[P+](=O)O)C(=O)O
InChIInChI=1S/C9H15O4P/c1-2-3-4-5-6-8(9(10)11)7-14(12)13/h7H,2-6H2,1H3,(H-,10,11,12,13)/p+1
InChIKeySUFHWAKJJSLONX-UHFFFAOYSA-O
MW219.20 g/mol
LogP2.66
Rot. Bonds7

About 2-carboxyoct-1-enyl-hydroxy-oxophosphanium

2-carboxyoct-1-enyl-hydroxy-oxophosphanium (PubChem CID 173403796) has the molecular formula C9H16O4P+ and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-carboxyoct-1-enyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-carboxyoct-1-enyl-hydroxy-oxophosphanium
PubChem CID173403796
Molecular FormulaC9H16O4P+
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name2-carboxyoct-1-enyl-hydroxy-oxophosphanium
SMILESCCCCCCC(=C[P+](=O)O)C(=O)O
InChIInChI=1S/C9H15O4P/c1-2-3-4-5-6-8(9(10)11)7-14(12)13/h7H,2-6H2,1H3,(H-,10,11,12,13)/p+1
InChIKeySUFHWAKJJSLONX-UHFFFAOYSA-O
XLogP2.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-ethylideneicosanoic acid
CID 130276561
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(Z)-2-decylbut-2-enedioic acid
CID 18386424
dihydroxy(oxo)phosphanium;octanoic acid
CID 158603772
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
acetic acid;2-ethylideneheptanoic acid
CID 161103841
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
2-octylpent-2-enedioic acid
CID 78151404
sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
2-(isocyanomethylidene)octanoic acid
CID 54225188
formic acid;icosanoic acid
CID 161473849

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoct-1-enyl-hydroxy-oxophosphanium?
The IUPAC name of 2-carboxyoct-1-enyl-hydroxy-oxophosphanium (CID 173403796) is 2-carboxyoct-1-enyl-hydroxy-oxophosphanium.
What is the SMILES notation for 2-carboxyoct-1-enyl-hydroxy-oxophosphanium?
The canonical SMILES for 2-carboxyoct-1-enyl-hydroxy-oxophosphanium is CCCCCCC(=C[P+](=O)O)C(=O)O.
What is the InChIKey of 2-carboxyoct-1-enyl-hydroxy-oxophosphanium?
The InChIKey is SUFHWAKJJSLONX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15O4P/c1-2-3-4-5-6-8(9(10)11)7-14(12)13/h7H,2-6H2,1H3,(H-,10,11,12,13)/p+1.
What are the key properties of 2-carboxyoct-1-enyl-hydroxy-oxophosphanium?
2-carboxyoct-1-enyl-hydroxy-oxophosphanium has a molecular weight of 219.20 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoct-1-enyl-hydroxy-oxophosphanium is sourced from PubChem (CID 173403796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).