3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid

C9H17O6P — CID 86739384

IUPAC3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid
SMILESC=C(C)P(=O)(O)O.C=CC(=O)OCCCO
InChIInChI=1S/C6H10O3.C3H7O3P/c1-2-6(8)9-5-3-4-7;1-3(2)7(4,5)6/h2,7H,1,3-5H2;1H2,2H3,(H2,4,5,6)
InChIKeyATBBCQMLCCMABC-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.80
Rot. Bonds5

About 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid

3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid (PubChem CID 86739384) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid.

Molecular Properties

Compound Name3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid
PubChem CID86739384
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid
SMILESC=C(C)P(=O)(O)O.C=CC(=O)OCCCO
InChIInChI=1S/C6H10O3.C3H7O3P/c1-2-6(8)9-5-3-4-7;1-3(2)7(4,5)6/h2,7H,1,3-5H2;1H2,2H3,(H2,4,5,6)
InChIKeyATBBCQMLCCMABC-UHFFFAOYSA-N
XLogP0.80
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.80
H-Bond Donors ≤ 53
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

acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
3-hydroxypropyl prop-2-enoate;methyl 2-methylprop-2-enoate
CID 86583983
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl prop-2-enoate
CID 59641461
3-(3-hydroxypropoxy)propyl prop-2-enoate
CID 54397362
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
3-hydroxypropyl prop-2-enoate;isocyanic acid
CID 172728608
(E)-but-2-enoic acid;3-hydroxypropyl prop-2-enoate
CID 158764825

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid?
The IUPAC name of 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid (CID 86739384) is 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid.
What is the SMILES notation for 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid?
The canonical SMILES for 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid is C=C(C)P(=O)(O)O.C=CC(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid?
The InChIKey is ATBBCQMLCCMABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C3H7O3P/c1-2-6(8)9-5-3-4-7;1-3(2)7(4,5)6/h2,7H,1,3-5H2;1H2,2H3,(H2,4,5,6).
What are the key properties of 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid?
3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid has a molecular weight of 252.20 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl prop-2-enoate;prop-1-en-2-ylphosphonic acid is sourced from PubChem (CID 86739384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).