(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium

C19H26O4P+ — CID 67804824

IUPAC(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium
SMILESO=C(O)C(=CC1CCCCC1)C[P+](=O)OCCCc1ccccc1
InChIInChI=1S/C19H25O4P/c20-19(21)18(14-17-10-5-2-6-11-17)15-24(22)23-13-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,14,17H,2,5-7,10-13,15H2/p+1
InChIKeyUFWRGQVFEJBSPR-UHFFFAOYSA-O
MW349.39 g/mol
LogP4.97
Rot. Bonds9

About (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium

(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium (PubChem CID 67804824) has the molecular formula C19H26O4P+ and a molecular weight of 349.39 g/mol. Its IUPAC name is (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium.

Molecular Properties

Compound Name(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium
PubChem CID67804824
Molecular FormulaC19H26O4P+
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium
SMILESO=C(O)C(=CC1CCCCC1)C[P+](=O)OCCCc1ccccc1
InChIInChI=1S/C19H25O4P/c20-19(21)18(14-17-10-5-2-6-11-17)15-24(22)23-13-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,14,17H,2,5-7,10-13,15H2/p+1
InChIKeyUFWRGQVFEJBSPR-UHFFFAOYSA-O
XLogP4.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium?
The IUPAC name of (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium (CID 67804824) is (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium.
What is the SMILES notation for (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium?
The canonical SMILES for (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium is O=C(O)C(=CC1CCCCC1)C[P+](=O)OCCCc1ccccc1.
What is the InChIKey of (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium?
The InChIKey is UFWRGQVFEJBSPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25O4P/c20-19(21)18(14-17-10-5-2-6-11-17)15-24(22)23-13-7-12-16-8-3-1-4-9-16/h1,3-4,8-9,14,17H,2,5-7,10-13,15H2/p+1.
What are the key properties of (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium?
(2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium has a molecular weight of 349.39 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3-cyclohexylprop-2-enyl)-oxo-(3-phenylpropoxy)phosphanium is sourced from PubChem (CID 67804824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).