3-but-2-enoyloxypropylphosphonous acid

C7H13O4P — CID 151118739

IUPAC3-but-2-enoyloxypropylphosphonous acid
SMILESCC=CC(=O)OCCCP(O)O
InChIInChI=1S/C7H13O4P/c1-2-4-7(8)11-5-3-6-12(9)10/h2,4,9-10H,3,5-6H2,1H3
InChIKeyMRSQEYVGIMVENU-UHFFFAOYSA-N
MW192.15 g/mol
LogP0.79
Rot. Bonds5

About 3-but-2-enoyloxypropylphosphonous acid

3-but-2-enoyloxypropylphosphonous acid (PubChem CID 151118739) has the molecular formula C7H13O4P and a molecular weight of 192.15 g/mol. Its IUPAC name is 3-but-2-enoyloxypropylphosphonous acid.

Molecular Properties

Compound Name3-but-2-enoyloxypropylphosphonous acid
PubChem CID151118739
Molecular FormulaC7H13O4P
Molecular Weight192.15 g/mol
Exact Mass192.06
IUPAC Name3-but-2-enoyloxypropylphosphonous acid
SMILESCC=CC(=O)OCCCP(O)O
InChIInChI=1S/C7H13O4P/c1-2-4-7(8)11-5-3-6-12(9)10/h2,4,9-10H,3,5-6H2,1H3
InChIKeyMRSQEYVGIMVENU-UHFFFAOYSA-N
XLogP0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dodecyl (E)-but-2-enoate
CID 5462914
[2-[2-but-2-enoyloxyethyl(hydroxy)phosphanyl]-2-oxoethyl]-trimethylazanium
CID 164969367
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
4-hydroxypentyl (E)-but-2-enoate
CID 88654107
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
3-dimethoxysilylpropyl but-2-enoate
CID 123850161
4-trifluorosilylbutyl but-2-enoate
CID 174106149
3-[bis(3-but-2-enoyloxypropyl)-methoxysilyl]propyl but-2-enoate
CID 57318763
3-methylbutyl (Z)-but-2-enoate
CID 93481892
4-[fluoro(dimethyl)silyl]butyl but-2-enoate
CID 174106106
14-trichlorosilyltetradecyl but-2-enoate
CID 174106042
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738

Frequently Asked Questions

What is the IUPAC name of 3-but-2-enoyloxypropylphosphonous acid?
The IUPAC name of 3-but-2-enoyloxypropylphosphonous acid (CID 151118739) is 3-but-2-enoyloxypropylphosphonous acid.
What is the SMILES notation for 3-but-2-enoyloxypropylphosphonous acid?
The canonical SMILES for 3-but-2-enoyloxypropylphosphonous acid is CC=CC(=O)OCCCP(O)O.
What is the InChIKey of 3-but-2-enoyloxypropylphosphonous acid?
The InChIKey is MRSQEYVGIMVENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-2-4-7(8)11-5-3-6-12(9)10/h2,4,9-10H,3,5-6H2,1H3.
What are the key properties of 3-but-2-enoyloxypropylphosphonous acid?
3-but-2-enoyloxypropylphosphonous acid has a molecular weight of 192.15 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enoyloxypropylphosphonous acid is sourced from PubChem (CID 151118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).