(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium

C16H22O5P+ — CID 56989826

IUPAC(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium
SMILESCCC(C(C(=O)O)c1ccccc1)[P+](O)(O)C=C1CCCO1
InChIInChI=1S/C16H21O5P/c1-2-14(22(19,20)11-13-9-6-10-21-13)15(16(17)18)12-7-4-3-5-8-12/h3-5,7-8,11,14-15,19-20H,2,6,9-10H2,1H3/p+1
InChIKeySFMSZIXMHJVRBE-UHFFFAOYSA-O
MW325.32 g/mol
LogP3.12
Rot. Bonds6

About (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium

(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium (PubChem CID 56989826) has the molecular formula C16H22O5P+ and a molecular weight of 325.32 g/mol. Its IUPAC name is (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium.

Molecular Properties

Compound Name(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium
PubChem CID56989826
Molecular FormulaC16H22O5P+
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium
SMILESCCC(C(C(=O)O)c1ccccc1)[P+](O)(O)C=C1CCCO1
InChIInChI=1S/C16H21O5P/c1-2-14(22(19,20)11-13-9-6-10-21-13)15(16(17)18)12-7-4-3-5-8-12/h3-5,7-8,11,14-15,19-20H,2,6,9-10H2,1H3/p+1
InChIKeySFMSZIXMHJVRBE-UHFFFAOYSA-O
XLogP3.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
2,3-diphenylbutanoic acid;oxacyclohexadecan-2-one
CID 174848534
(2-carboxy-1-fluoro-2-phenylethyl)-(cyclohexylidenemethyl)-dihydroxyphosphanium
CID 57273098
2-bromo-3-phenylbutanedioic acid
CID 18967008
3-[hydroxy(methyl)phosphoryl]-2-phenylpentanoic acid
CID 19357757
1-(2,3-dihydrofuran-5-yl)-3-methyl-2-phenylpentan-1-one
CID 102652750
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
3-ethyl-2-phenylhexanoic acid
CID 143465377
1-(3,4-dihydro-2H-pyran-6-yl)-3-methyl-2-phenylpentan-1-ol
CID 102649655
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
1-(cyclopenten-1-yl)-3-methyl-2-phenylpentan-1-one
CID 62078829
1-(3,4-dihydro-2H-chromen-8-yl)-2-phenylbutan-1-ol
CID 115837825

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium?
The IUPAC name of (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium (CID 56989826) is (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium.
What is the SMILES notation for (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium?
The canonical SMILES for (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium is CCC(C(C(=O)O)c1ccccc1)[P+](O)(O)C=C1CCCO1.
What is the InChIKey of (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium?
The InChIKey is SFMSZIXMHJVRBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21O5P/c1-2-14(22(19,20)11-13-9-6-10-21-13)15(16(17)18)12-7-4-3-5-8-12/h3-5,7-8,11,14-15,19-20H,2,6,9-10H2,1H3/p+1.
What are the key properties of (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium?
(1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium has a molecular weight of 325.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-1-phenylbutan-2-yl)-dihydroxy-(oxolan-2-ylidenemethyl)phosphanium is sourced from PubChem (CID 56989826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).