1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid

C9H17O6P — CID 59930586

IUPAC1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid
SMILESC=C(COCC(C)P(=O)(O)O)C(=O)OCC
InChIInChI=1S/C9H17O6P/c1-4-15-9(10)7(2)5-14-6-8(3)16(11,12)13/h8H,2,4-6H2,1,3H3,(H2,11,12,13)
InChIKeyKPPFMUGCAYMHCB-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.69
Rot. Bonds7

About 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid

1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid (PubChem CID 59930586) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid
PubChem CID59930586
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid
SMILESC=C(COCC(C)P(=O)(O)O)C(=O)OCC
InChIInChI=1S/C9H17O6P/c1-4-15-9(10)7(2)5-14-6-8(3)16(11,12)13/h8H,2,4-6H2,1,3H3,(H2,11,12,13)
InChIKeyKPPFMUGCAYMHCB-UHFFFAOYSA-N
XLogP0.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(2-methylpropoxy)ethoxymethyl]prop-2-enoate
CID 106446640
ethyl 2-(2-butoxypropoxymethyl)prop-2-enoate
CID 139854890
1-(2-ethoxycarbonylprop-2-enoxy)butylphosphonic acid
CID 59930580
ethyl 2-(hydroperoxymethyl)prop-2-enoate
CID 19795051
ethyl 2-(methoxymethoxymethyl)prop-2-enoate
CID 15153939
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
2-[2-[hydroxy(methoxy)phosphoryl]propoxymethyl]prop-2-enoic acid
CID 22949710
ethyl 2-(pent-4-en-2-yloxymethyl)prop-2-enoate
CID 121308140
ethyl 2-(phosphorosomethoxymethoxymethyl)prop-2-enoate
CID 87600703
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]prop-2-enoate
CID 112586950

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid?
The IUPAC name of 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid (CID 59930586) is 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid.
What is the SMILES notation for 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid?
The canonical SMILES for 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid is C=C(COCC(C)P(=O)(O)O)C(=O)OCC.
What is the InChIKey of 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid?
The InChIKey is KPPFMUGCAYMHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O6P/c1-4-15-9(10)7(2)5-14-6-8(3)16(11,12)13/h8H,2,4-6H2,1,3H3,(H2,11,12,13).
What are the key properties of 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid?
1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid has a molecular weight of 252.20 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxycarbonylprop-2-enoxy)propan-2-ylphosphonic acid is sourced from PubChem (CID 59930586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).