3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid

C13H18O7 — CID 54377965

IUPAC3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid
SMILESC=C(C)C(=O)OCCC1(O)C(=O)OCCCC1C(=O)O
InChIInChI=1S/C13H18O7/c1-8(2)11(16)19-7-5-13(18)9(10(14)15)4-3-6-20-12(13)17/h9,18H,1,3-7H2,2H3,(H,14,15)
InChIKeyUXWZAJGITZUEJI-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.26
Rot. Bonds5

About 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid

3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid (PubChem CID 54377965) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid
PubChem CID54377965
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid
SMILESC=C(C)C(=O)OCCC1(O)C(=O)OCCCC1C(=O)O
InChIInChI=1S/C13H18O7/c1-8(2)11(16)19-7-5-13(18)9(10(14)15)4-3-6-20-12(13)17/h9,18H,1,3-7H2,2H3,(H,14,15)
InChIKeyUXWZAJGITZUEJI-UHFFFAOYSA-N
XLogP0.26
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]oxetan-2-yl]ethyl 2-methylprop-2-enoate
CID 151986382
2-(1,3-dioxo-5,6,7,7a-tetrahydro-4H-isoindol-3a-yl)ethyl 2-methylprop-2-enoate
CID 22733769
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
2-hydroxyethyl 2-methylprop-2-enoate;methane;oxepan-2-one
CID 158521926
2-(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-yl)ethyl 2-methylprop-2-enoate
CID 118067437
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849
2-[(2-oxooxolan-3-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118535175
2-hydroxyethyl 2-methylprop-2-enoate;oxepan-2-one;phosphoric acid
CID 170851537
oxolane;propyl 2-methylprop-2-enoate
CID 175153553
2-(5-oxooxolan-2-yl)ethyl 2-methylprop-2-enoate
CID 20736051
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid?
The IUPAC name of 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid (CID 54377965) is 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid is C=C(C)C(=O)OCCC1(O)C(=O)OCCCC1C(=O)O.
What is the InChIKey of 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid?
The InChIKey is UXWZAJGITZUEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O7/c1-8(2)11(16)19-7-5-13(18)9(10(14)15)4-3-6-20-12(13)17/h9,18H,1,3-7H2,2H3,(H,14,15).
What are the key properties of 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid?
3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid has a molecular weight of 286.28 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethyl]-2-oxooxepane-4-carboxylic acid is sourced from PubChem (CID 54377965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).