(3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium

C7H10O6P+ — CID 56631004

IUPAC(3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium
SMILESCC(=O)OC(=CC[P+](=O)CO)C(=O)O
InChIInChI=1S/C7H9O6P/c1-5(9)13-6(7(10)11)2-3-14(12)4-8/h2,8H,3-4H2,1H3/p+1
InChIKeyKUFDBBBFVWRUIQ-UHFFFAOYSA-O
MW221.12 g/mol
LogP0.30
Rot. Bonds5

About (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium

(3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium (PubChem CID 56631004) has the molecular formula C7H10O6P+ and a molecular weight of 221.12 g/mol. Its IUPAC name is (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium.

Molecular Properties

Compound Name(3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium
PubChem CID56631004
Molecular FormulaC7H10O6P+
Molecular Weight221.12 g/mol
Exact Mass221.02
IUPAC Name(3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium
SMILESCC(=O)OC(=CC[P+](=O)CO)C(=O)O
InChIInChI=1S/C7H9O6P/c1-5(9)13-6(7(10)11)2-3-14(12)4-8/h2,8H,3-4H2,1H3/p+1
InChIKeyKUFDBBBFVWRUIQ-UHFFFAOYSA-O
XLogP0.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.12
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium?
The IUPAC name of (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium (CID 56631004) is (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium.
What is the SMILES notation for (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium?
The canonical SMILES for (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium is CC(=O)OC(=CC[P+](=O)CO)C(=O)O.
What is the InChIKey of (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium?
The InChIKey is KUFDBBBFVWRUIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9O6P/c1-5(9)13-6(7(10)11)2-3-14(12)4-8/h2,8H,3-4H2,1H3/p+1.
What are the key properties of (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium?
(3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium has a molecular weight of 221.12 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-3-carboxyprop-2-enyl)-(hydroxymethyl)-oxophosphanium is sourced from PubChem (CID 56631004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).