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

C14H28O5 — CID 158521926

IUPAC2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
SMILESC.C.C=C(C)C(=O)OCCO.O=C1CCCCCO1
InChIInChI=1S/C6H10O3.C6H10O2.2CH4/c1-5(2)6(8)9-4-3-7;7-6-4-2-1-3-5-8-6;;/h7H,1,3-4H2,2H3;1-5H2;2*1H4
InChIKeyHMHXFSXQRXMTEM-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.47
Rot. Bonds3

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

2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one (PubChem CID 158521926) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one.

Molecular Properties

Compound Name2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
PubChem CID158521926
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
SMILESC.C.C=C(C)C(=O)OCCO.O=C1CCCCCO1
InChIInChI=1S/C6H10O3.C6H10O2.2CH4/c1-5(2)6(8)9-4-3-7;7-6-4-2-1-3-5-8-6;;/h7H,1,3-4H2,2H3;1-5H2;2*1H4
InChIKeyHMHXFSXQRXMTEM-UHFFFAOYSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid
CID 170851537
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
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
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
oxepan-2-one;silyloxysilane
CID 173274127
1,11-dioxacycloicosane-2,12-dione
CID 15642894

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one?
The IUPAC name of 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one (CID 158521926) is 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one.
What is the SMILES notation for 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one?
The canonical SMILES for 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one is C.C.C=C(C)C(=O)OCCO.O=C1CCCCCO1.
What is the InChIKey of 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one?
The InChIKey is HMHXFSXQRXMTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3.C6H10O2.2CH4/c1-5(2)6(8)9-4-3-7;7-6-4-2-1-3-5-8-6;;/h7H,1,3-4H2,2H3;1-5H2;2*1H4.
What are the key properties of 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one?
2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one has a molecular weight of 276.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one is sourced from PubChem (CID 158521926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).