2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid

C12H23O9P — CID 170851537

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid
SMILESC=C(C)C(=O)OCCO.O=C1CCCCCO1.O=P(O)(O)O
InChIInChI=1S/C6H10O3.C6H10O2.H3O4P/c1-5(2)6(8)9-4-3-7;7-6-4-2-1-3-5-8-6;1-5(2,3)4/h7H,1,3-4H2,2H3;1-5H2;(H3,1,2,3,4)
InChIKeyCFCDVOYOQZDRCW-UHFFFAOYSA-N
MW342.28 g/mol
LogP0.27
Rot. Bonds3

About 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid

2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid (PubChem CID 170851537) has the molecular formula C12H23O9P and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid
PubChem CID170851537
Molecular FormulaC12H23O9P
Molecular Weight342.28 g/mol
Exact Mass342.11
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid
SMILESC=C(C)C(=O)OCCO.O=C1CCCCCO1.O=P(O)(O)O
InChIInChI=1S/C6H10O3.C6H10O2.H3O4P/c1-5(2)6(8)9-4-3-7;7-6-4-2-1-3-5-8-6;1-5(2,3)4/h7H,1,3-4H2,2H3;1-5H2;(H3,1,2,3,4)
InChIKeyCFCDVOYOQZDRCW-UHFFFAOYSA-N
XLogP0.27
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
CID 158521926
2-methylprop-2-eneperoxoic acid;oxepan-2-one
CID 87105082
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;oxepan-2-one
CID 174645985
ethane-1,2-diol;ethene;oxepan-2-one
CID 68538083
ethylphosphonic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 174621841
oxepan-2-one;propane-1,3-diol
CID 172823666
butyl 2-methylprop-2-enoate;cyclohexanone
CID 67714172
4-hydroxybutyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 87803089
2-hydroxyacetic acid;oxepan-2-one
CID 118290388
1,3-dihydroxypropan-2-yl acetate;oxepan-2-one
CID 67764687
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid (CID 170851537) is 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid is C=C(C)C(=O)OCCO.O=C1CCCCCO1.O=P(O)(O)O.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid?
The InChIKey is CFCDVOYOQZDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H10O2.H3O4P/c1-5(2)6(8)9-4-3-7;7-6-4-2-1-3-5-8-6;1-5(2,3)4/h7H,1,3-4H2,2H3;1-5H2;(H3,1,2,3,4).
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid?
2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid has a molecular weight of 342.28 g/mol, XLogP of 0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid is sourced from PubChem (CID 170851537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).