2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid

C16H23O6P — CID 150060824

IUPAC2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid
SMILESCCCCC(CP(=O)(O)Cc1ccccc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C16H23O6P/c1-2-3-9-13(14(15(17)18)16(19)20)11-23(21,22)10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyDNGJKBQKTXTDGF-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.05
Rot. Bonds10

About 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid

2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid (PubChem CID 150060824) has the molecular formula C16H23O6P and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid
PubChem CID150060824
Molecular FormulaC16H23O6P
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC Name2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid
SMILESCCCCC(CP(=O)(O)Cc1ccccc1)C(C(=O)O)C(=O)O
InChIInChI=1S/C16H23O6P/c1-2-3-9-13(14(15(17)18)16(19)20)11-23(21,22)10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyDNGJKBQKTXTDGF-UHFFFAOYSA-N
XLogP3.05
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
CID 18472835
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
2-benzyldodecanoic acid
CID 14250629
benzyl 2-butylhexanoate
CID 175287311
2-phenyl-N-[1-[(2-phenylacetyl)amino]pentyl]acetamide
CID 71451972
2-[[benzyl(hydroxy)phosphoryl]methyl]-3-pyridin-4-ylpropanoic acid
CID 18472786
2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445901
(2S)-2-[[2-benzyl-3-[butyl(hydroxy)phosphoryl]propanoyl]amino]propanoic acid
CID 70445902
2-[2-[benzyl(hydroxy)phosphoryl]oxynaphthalen-1-yl]hexanoic acid
CID 57138738
2-(2-phosphonophenyl)hexanoic acid
CID 66706013
2-[[benzyl(hydroxy)phosphoryl]amino]butanoic acid
CID 18472741

Frequently Asked Questions

What is the IUPAC name of 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid?
The IUPAC name of 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid (CID 150060824) is 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid.
What is the SMILES notation for 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid?
The canonical SMILES for 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid is CCCCC(CP(=O)(O)Cc1ccccc1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid?
The InChIKey is DNGJKBQKTXTDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O6P/c1-2-3-9-13(14(15(17)18)16(19)20)11-23(21,22)10-12-7-5-4-6-8-12/h4-8,13-14H,2-3,9-11H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid?
2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid has a molecular weight of 342.33 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[benzyl(hydroxy)phosphoryl]hexan-2-yl]propanedioic acid is sourced from PubChem (CID 150060824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).