[5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid

C19H25O11P — CID 118895922

IUPAC[5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid
SMILESCC(C)OC(=O)OC(C)OC(=O)C(CCC(=O)OC(=O)c1ccccc1)CP(=O)(O)O
InChIInChI=1S/C19H25O11P/c1-12(2)27-19(23)29-13(3)28-18(22)15(11-31(24,25)26)9-10-16(20)30-17(21)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H2,24,25,26)
InChIKeySGZXKGKURYGUKB-UHFFFAOYSA-N
MW460.37 g/mol
LogP2.39
Rot. Bonds10

About [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid

[5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid (PubChem CID 118895922) has the molecular formula C19H25O11P and a molecular weight of 460.37 g/mol. Its IUPAC name is [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid.

Molecular Properties

Compound Name[5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid
PubChem CID118895922
Molecular FormulaC19H25O11P
Molecular Weight460.37 g/mol
Exact Mass460.11
IUPAC Name[5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid
SMILESCC(C)OC(=O)OC(C)OC(=O)C(CCC(=O)OC(=O)c1ccccc1)CP(=O)(O)O
InChIInChI=1S/C19H25O11P/c1-12(2)27-19(23)29-13(3)28-18(22)15(11-31(24,25)26)9-10-16(20)30-17(21)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H2,24,25,26)
InChIKeySGZXKGKURYGUKB-UHFFFAOYSA-N
XLogP2.39
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-benzoyloxy-2-[2-(dimethylamino)-2-oxoethoxy]carbonyl-5-oxopentyl]phosphonic acid
CID 118896159
dibenzoyl octanedioate
CID 175475842
(5-methoxy-2-methoxycarbonyl-5-oxopentyl)phosphonic acid
CID 118871938
[(2S)-2-amino-5-methylhexanoyl] benzoate
CID 131713778
5-O-benzoyl 1-O-ethyl 2-methylidenepentanedioate
CID 118895947
4-propyloctadecanoyl benzoate
CID 91015338
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
4,4,5,5,5-pentafluoropentanoyl benzoate
CID 91621127
(2S)-2-amino-5-(4-methylbenzoyl)oxy-5-oxopentanoic acid
CID 174341310
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353

Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid?
The IUPAC name of [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid (CID 118895922) is [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid.
What is the SMILES notation for [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid?
The canonical SMILES for [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid is CC(C)OC(=O)OC(C)OC(=O)C(CCC(=O)OC(=O)c1ccccc1)CP(=O)(O)O.
What is the InChIKey of [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid?
The InChIKey is SGZXKGKURYGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O11P/c1-12(2)27-19(23)29-13(3)28-18(22)15(11-31(24,25)26)9-10-16(20)30-17(21)14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H2,24,25,26).
What are the key properties of [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid?
[5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid has a molecular weight of 460.37 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-5-oxo-2-(1-propan-2-yloxycarbonyloxyethoxycarbonyl)pentyl]phosphonic acid is sourced from PubChem (CID 118895922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).