(3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid

C8H17O5P — CID 87462837

IUPAC(3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid
SMILESCCC(CC)C(=O)C(OC)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-4-6(5-2)7(9)8(13-3)14(10,11)12/h6,8H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyVPGBPRGHRAFENE-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.14
Rot. Bonds6

About (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid

(3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid (PubChem CID 87462837) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid.

Molecular Properties

Compound Name(3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid
PubChem CID87462837
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name(3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid
SMILESCCC(CC)C(=O)C(OC)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-4-6(5-2)7(9)8(13-3)14(10,11)12/h6,8H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyVPGBPRGHRAFENE-UHFFFAOYSA-N
XLogP1.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3,7-diethyl-5-propan-2-ylnonane-4,6-dione
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6-ethoxycarbonyloctan-4-ylphosphonic acid
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3-methoxy-3-phosphonopropanoic acid
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1-hydroxypropylphosphonic acid
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2-ethyl-6-phosphonooctanoic acid
CID 89335003
1-dimethoxyphosphoryl-3-ethylhexan-2-one
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3,5-diethylnonan-4-one
CID 115785527

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid?
The IUPAC name of (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid (CID 87462837) is (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid.
What is the SMILES notation for (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid?
The canonical SMILES for (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid is CCC(CC)C(=O)C(OC)P(=O)(O)O.
What is the InChIKey of (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid?
The InChIKey is VPGBPRGHRAFENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-4-6(5-2)7(9)8(13-3)14(10,11)12/h6,8H,4-5H2,1-3H3,(H2,10,11,12).
What are the key properties of (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid?
(3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid has a molecular weight of 224.19 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methoxy-2-oxopentyl)phosphonic acid is sourced from PubChem (CID 87462837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).