1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one

C12H20O5 — CID 18674860

IUPAC1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one
SMILESC=C(C)C(=O)OC(C)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O3.C6H10O2/c1-4(2)6(8)9-5(3)7;7-6-4-2-1-3-5-8-6/h5,7H,1H2,2-3H3;1-5H2
InChIKeyVDAWFSIGNZXOGR-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.55
Rot. Bonds2

About 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one

1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one (PubChem CID 18674860) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one.

Molecular Properties

Compound Name1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one
PubChem CID18674860
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one
SMILESC=C(C)C(=O)OC(C)O.O=C1CCCCCO1
InChIInChI=1S/C6H10O3.C6H10O2/c1-4(2)6(8)9-5(3)7;7-6-4-2-1-3-5-8-6/h5,7H,1H2,2-3H3;1-5H2
InChIKeyVDAWFSIGNZXOGR-UHFFFAOYSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one?
The IUPAC name of 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one (CID 18674860) is 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one.
What is the SMILES notation for 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one?
The canonical SMILES for 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one is C=C(C)C(=O)OC(C)O.O=C1CCCCCO1.
What is the InChIKey of 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one?
The InChIKey is VDAWFSIGNZXOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H10O2/c1-4(2)6(8)9-5(3)7;7-6-4-2-1-3-5-8-6/h5,7H,1H2,2-3H3;1-5H2.
What are the key properties of 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one?
1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one is sourced from PubChem (CID 18674860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).