(3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate

C11H16O4 — CID 20746579

IUPAC(3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)C(O)C(=O)C=C
InChIInChI=1S/C11H16O4/c1-5-8(12)10(14)11(3,4)7-15-9(13)6-2/h5-6,10,14H,1-2,7H2,3-4H3
InChIKeyIVMSIHRMAFJTKI-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.86
Rot. Bonds6

About (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate

(3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate (PubChem CID 20746579) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
PubChem CID20746579
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
SMILESC=CC(=O)OCC(C)(C)C(O)C(=O)C=C
InChIInChI=1S/C11H16O4/c1-5-8(12)10(14)11(3,4)7-15-9(13)6-2/h5-6,10,14H,1-2,7H2,3-4H3
InChIKeyIVMSIHRMAFJTKI-UHFFFAOYSA-N
XLogP0.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-Hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
CID 20512784
[4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate
CID 54179173
[1-[3-(3-Hydroxypropoxy)propoxy]-4-oxohex-5-en-3-yl] prop-2-enoate
CID 58913874
[2-[[2-(Hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 60034515
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 88553230
[2-[(2,2-Dimethyl-4-oxohex-5-enoxy)methyl]-2-(hydroxymethyl)butyl] prop-2-enoate
CID 89325013
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentyl] 1-O-methyl (E)-but-2-enedioate
CID 122664282
(E)-4-[(3R)-3-hydroxy-2,2-dimethyl-4-oxopentoxy]-4-oxobut-2-enoic acid
CID 122664344
4,6-Dihydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)hex-1-en-3-one
CID 160034138
[2-(Hydroxymethyl)-4-oxo-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate;hydrate
CID 160593443
(1-Hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 174742052
[4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl] prop-2-enoate;tris(prop-2-enoic acid)
CID 175796040

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
The IUPAC name of (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate (CID 20746579) is (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
The canonical SMILES for (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate is C=CC(=O)OCC(C)(C)C(O)C(=O)C=C.
What is the InChIKey of (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
The InChIKey is IVMSIHRMAFJTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-8(12)10(14)11(3,4)7-15-9(13)6-2/h5-6,10,14H,1-2,7H2,3-4H3.
What are the key properties of (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate?
(3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate is sourced from PubChem (CID 20746579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).