(1-methoxy-1-oxoundecan-2-yl)phosphonic acid

C12H25O5P — CID 58108348

IUPAC(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
SMILESCCCCCCCCCC(C(=O)OC)P(=O)(O)O
InChIInChI=1S/C12H25O5P/c1-3-4-5-6-7-8-9-10-11(12(13)17-2)18(14,15)16/h11H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyFXMVGKMFSJQGEC-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.85
Rot. Bonds10

About (1-methoxy-1-oxoundecan-2-yl)phosphonic acid

(1-methoxy-1-oxoundecan-2-yl)phosphonic acid (PubChem CID 58108348) has the molecular formula C12H25O5P and a molecular weight of 280.30 g/mol. Its IUPAC name is (1-methoxy-1-oxoundecan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
PubChem CID58108348
Molecular FormulaC12H25O5P
Molecular Weight280.30 g/mol
Exact Mass280.14
IUPAC Name(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
SMILESCCCCCCCCCC(C(=O)OC)P(=O)(O)O
InChIInChI=1S/C12H25O5P/c1-3-4-5-6-7-8-9-10-11(12(13)17-2)18(14,15)16/h11H,3-10H2,1-2H3,(H2,14,15,16)
InChIKeyFXMVGKMFSJQGEC-UHFFFAOYSA-N
XLogP2.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-dimethoxyphosphoryldodecanoate
CID 98566008
2-phosphonodecanoic acid
CID 5092142
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
[1-(dioctylamino)-1-oxodecan-2-yl]phosphonic acid
CID 118059914
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxoundecan-2-yl)phosphonic acid?
The IUPAC name of (1-methoxy-1-oxoundecan-2-yl)phosphonic acid (CID 58108348) is (1-methoxy-1-oxoundecan-2-yl)phosphonic acid.
What is the SMILES notation for (1-methoxy-1-oxoundecan-2-yl)phosphonic acid?
The canonical SMILES for (1-methoxy-1-oxoundecan-2-yl)phosphonic acid is CCCCCCCCCC(C(=O)OC)P(=O)(O)O.
What is the InChIKey of (1-methoxy-1-oxoundecan-2-yl)phosphonic acid?
The InChIKey is FXMVGKMFSJQGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O5P/c1-3-4-5-6-7-8-9-10-11(12(13)17-2)18(14,15)16/h11H,3-10H2,1-2H3,(H2,14,15,16).
What are the key properties of (1-methoxy-1-oxoundecan-2-yl)phosphonic acid?
(1-methoxy-1-oxoundecan-2-yl)phosphonic acid has a molecular weight of 280.30 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxoundecan-2-yl)phosphonic acid is sourced from PubChem (CID 58108348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).