methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid

C27H53O6P — CID 71514742

IUPACmethoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C27H53O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22-23-34(30,31)33-4)26(24(2)28)27(29)32-3/h25-26H,5-23H2,1-4H3,(H,30,31)
InChIKeyDEFNHGJBOOFWLU-UHFFFAOYSA-N
MW504.69 g/mol
LogP7.85
Rot. Bonds24

About methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid

methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid (PubChem CID 71514742) has the molecular formula C27H53O6P and a molecular weight of 504.69 g/mol. Its IUPAC name is methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid.

Molecular Properties

Compound Namemethoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid
PubChem CID71514742
Molecular FormulaC27H53O6P
Molecular Weight504.69 g/mol
Exact Mass504.36
IUPAC Namemethoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(C)=O)C(=O)OC
InChIInChI=1S/C27H53O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22-23-34(30,31)33-4)26(24(2)28)27(29)32-3/h25-26H,5-23H2,1-4H3,(H,30,31)
InChIKeyDEFNHGJBOOFWLU-UHFFFAOYSA-N
XLogP7.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl(methoxy)phosphinic acid
CID 54568982
methyl (2R)-2-dimethoxyphosphoryldodecanoate
CID 98566008
methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate
CID 71514273
(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
CID 58108348
4-(heptylamino)butyl-methoxyphosphinic acid
CID 155661218
methyl 2-acetyloctadecanoate
CID 88766742
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
methyl 2-fluorododecanoate
CID 86171800
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-undecyltridecanoate
CID 176610383
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335

Frequently Asked Questions

What is the IUPAC name of methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid?
The IUPAC name of methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid (CID 71514742) is methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid.
What is the SMILES notation for methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid?
The canonical SMILES for methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid is CCCCCCCCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(C)=O)C(=O)OC.
What is the InChIKey of methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid?
The InChIKey is DEFNHGJBOOFWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22-23-34(30,31)33-4)26(24(2)28)27(29)32-3/h25-26H,5-23H2,1-4H3,(H,30,31).
What are the key properties of methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid?
methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid has a molecular weight of 504.69 g/mol, XLogP of 7.85, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-(1-methoxy-1,3-dioxobutan-2-yl)henicosyl]phosphinic acid is sourced from PubChem (CID 71514742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).