(3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid

C8H15O5P — CID 139781457

IUPAC(3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid
SMILESCCCOP(=O)(O)C=C(C)C(=O)OC
InChIInChI=1S/C8H15O5P/c1-4-5-13-14(10,11)6-7(2)8(9)12-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeySKPGLACSSLWQJF-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.68
Rot. Bonds5

About (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid

(3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid (PubChem CID 139781457) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid.

Molecular Properties

Compound Name(3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid
PubChem CID139781457
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Name(3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid
SMILESCCCOP(=O)(O)C=C(C)C(=O)OC
InChIInChI=1S/C8H15O5P/c1-4-5-13-14(10,11)6-7(2)8(9)12-3/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeySKPGLACSSLWQJF-UHFFFAOYSA-N
XLogP1.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.68
H-Bond Donors ≤ 51
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

3-[hydroxy(propoxy)phosphoryl]-2-methylprop-2-enoic acid
CID 174534133
methyl (E)-3-dimethoxyphosphoryl-2-methylprop-2-enoate
CID 15247807
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
CID 175087282
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl 3-(2-methoxyethoxy)-2-methylprop-2-enoate
CID 175087641
N-acetyl-propoxyphosphonamidic acid
CID 146414969
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046
methyl prop-2-enoate;propyl dihydrogen phosphate
CID 174452884
methyl (E)-2-methylhept-2-enoate
CID 13122847
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
methyl 2-methyloct-2-enoate
CID 71403822

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid?
The IUPAC name of (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid (CID 139781457) is (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid.
What is the SMILES notation for (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid?
The canonical SMILES for (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid is CCCOP(=O)(O)C=C(C)C(=O)OC.
What is the InChIKey of (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid?
The InChIKey is SKPGLACSSLWQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-4-5-13-14(10,11)6-7(2)8(9)12-3/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid?
(3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid has a molecular weight of 222.18 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-methyl-3-oxoprop-1-enyl)-propoxyphosphinic acid is sourced from PubChem (CID 139781457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).