(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one

C16H26ClNO6 — CID 88514194

IUPAC(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one
SMILESC=CC(=O)OCC(O)CCl.CC(=O)CC=C(C)C(N)=O.CC(C)=O
InChIInChI=1S/C7H11NO2.C6H9ClO3.C3H6O/c1-5(7(8)10)3-4-6(2)9;1-2-6(9)10-4-5(8)3-7;1-3(2)4/h3H,4H2,1-2H3,(H2,8,10);2,5,8H,1,3-4H2;1-2H3
InChIKeyVFIYTTXNZKTJTA-UHFFFAOYSA-N
MW363.84 g/mol
LogP1.31
Rot. Bonds7

About (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one

(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one (PubChem CID 88514194) has the molecular formula C16H26ClNO6 and a molecular weight of 363.84 g/mol. Its IUPAC name is (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one.

Molecular Properties

Compound Name(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one
PubChem CID88514194
Molecular FormulaC16H26ClNO6
Molecular Weight363.84 g/mol
Exact Mass363.14
IUPAC Name(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one
SMILESC=CC(=O)OCC(O)CCl.CC(=O)CC=C(C)C(N)=O.CC(C)=O
InChIInChI=1S/C7H11NO2.C6H9ClO3.C3H6O/c1-5(7(8)10)3-4-6(2)9;1-2-6(9)10-4-5(8)3-7;1-3(2)4/h3H,4H2,1-2H3,(H2,8,10);2,5,8H,1,3-4H2;1-2H3
InChIKeyVFIYTTXNZKTJTA-UHFFFAOYSA-N
XLogP1.31
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-dimethylmethanamine
CID 87225254
(3-chloro-2-hydroxypropyl) prop-2-enoate;N,N-diethylethanamine
CID 87225352
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;methane;prop-2-enamide
CID 160685557
(3-buta-1,3-dien-2-yloxy-2-hydroxypropyl) prop-2-enoate
CID 176752228
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethylazanium iodide
CID 87218104
4-(3-chloro-2-hydroxypropoxy)butyl prop-2-enoate
CID 87737333
[2-hydroxy-3-[(Z)-1-hydroxy-2,3-dimethylbut-1-enoxy]propyl] prop-2-enoate
CID 173498844
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one?
The IUPAC name of (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one (CID 88514194) is (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one.
What is the SMILES notation for (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one?
The canonical SMILES for (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one is C=CC(=O)OCC(O)CCl.CC(=O)CC=C(C)C(N)=O.CC(C)=O.
What is the InChIKey of (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one?
The InChIKey is VFIYTTXNZKTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2.C6H9ClO3.C3H6O/c1-5(7(8)10)3-4-6(2)9;1-2-6(9)10-4-5(8)3-7;1-3(2)4/h3H,4H2,1-2H3,(H2,8,10);2,5,8H,1,3-4H2;1-2H3.
What are the key properties of (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one?
(3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one has a molecular weight of 363.84 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-hydroxypropyl) prop-2-enoate;2-methyl-5-oxohex-2-enamide;propan-2-one is sourced from PubChem (CID 88514194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).