(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium

C7H10ClO5P — CID 160859822

IUPAC(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium
SMILESCC(=CCC(CCl)O[P+](=O)[O-])C(=O)O
InChIInChI=1S/C7H10ClO5P/c1-5(7(9)10)2-3-6(4-8)13-14(11)12/h2,6H,3-4H2,1H3,(H,9,10)
InChIKeySKIKTPBAKUEFPF-UHFFFAOYSA-N
MW240.58 g/mol
LogP1.05
Rot. Bonds6

About (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium

(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium (PubChem CID 160859822) has the molecular formula C7H10ClO5P and a molecular weight of 240.58 g/mol. Its IUPAC name is (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium.

Molecular Properties

Compound Name(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium
PubChem CID160859822
Molecular FormulaC7H10ClO5P
Molecular Weight240.58 g/mol
Exact Mass240.00
IUPAC Name(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium
SMILESCC(=CCC(CCl)O[P+](=O)[O-])C(=O)O
InChIInChI=1S/C7H10ClO5P/c1-5(7(9)10)2-3-6(4-8)13-14(11)12/h2,6H,3-4H2,1H3,(H,9,10)
InChIKeySKIKTPBAKUEFPF-UHFFFAOYSA-N
XLogP1.05
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.58
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium?
The IUPAC name of (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium (CID 160859822) is (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium.
What is the SMILES notation for (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium?
The canonical SMILES for (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium is CC(=CCC(CCl)O[P+](=O)[O-])C(=O)O.
What is the InChIKey of (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium?
The InChIKey is SKIKTPBAKUEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClO5P/c1-5(7(9)10)2-3-6(4-8)13-14(11)12/h2,6H,3-4H2,1H3,(H,9,10).
What are the key properties of (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium?
(5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium has a molecular weight of 240.58 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxy-1-chlorohex-4-en-2-yl)oxy-oxido-oxophosphanium is sourced from PubChem (CID 160859822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).