1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid

C11H18O6 — CID 87804861

IUPAC1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid
SMILESC=C(CC)C(=O)OO.C=CC(=O)OC(O)CC
InChIInChI=1S/C6H10O3.C5H8O3/c1-3-5(7)9-6(8)4-2;1-3-4(2)5(6)8-7/h3,6,8H,1,4H2,2H3;7H,2-3H2,1H3
InChIKeyPMMVPTFWNJSWTG-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.41
Rot. Bonds5

About 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid

1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid (PubChem CID 87804861) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid.

Molecular Properties

Compound Name1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid
PubChem CID87804861
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid
SMILESC=C(CC)C(=O)OO.C=CC(=O)OC(O)CC
InChIInChI=1S/C6H10O3.C5H8O3/c1-3-5(7)9-6(8)4-2;1-3-4(2)5(6)8-7/h3,6,8H,1,4H2,2H3;7H,2-3H2,1H3
InChIKeyPMMVPTFWNJSWTG-UHFFFAOYSA-N
XLogP1.41
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid?
The IUPAC name of 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid (CID 87804861) is 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid.
What is the SMILES notation for 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid?
The canonical SMILES for 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid is C=C(CC)C(=O)OO.C=CC(=O)OC(O)CC.
What is the InChIKey of 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid?
The InChIKey is PMMVPTFWNJSWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C5H8O3/c1-3-5(7)9-6(8)4-2;1-3-4(2)5(6)8-7/h3,6,8H,1,4H2,2H3;7H,2-3H2,1H3.
What are the key properties of 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid?
1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl prop-2-enoate;2-methylidenebutaneperoxoic acid is sourced from PubChem (CID 87804861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).