[1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate

C11H16O6 — CID 20512784

IUPAC[1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C11H16O6/c1-3-8(15)10(17-9(16)4-2)11(5-12,6-13)7-14/h3-4,10,12-14H,1-2,5-7H2
InChIKeyHUZFVRZCDSZUMH-UHFFFAOYSA-N
MW244.24 g/mol
LogP-1.20
Rot. Bonds8

About [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate

[1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate (PubChem CID 20512784) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
PubChem CID20512784
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name[1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)C=C)C(CO)(CO)CO
InChIInChI=1S/C11H16O6/c1-3-8(15)10(17-9(16)4-2)11(5-12,6-13)7-14/h3-4,10,12-14H,1-2,5-7H2
InChIKeyHUZFVRZCDSZUMH-UHFFFAOYSA-N
XLogP-1.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-Hydroxy-2,2-dimethyl-4-oxohex-5-enyl) prop-2-enoate
CID 20746579
[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
4,6-Dihydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)hex-1-en-3-one
CID 160034138
2,2-Bis(hydroxymethyl)propane-1,3-diol;[3-[4-[1,3-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)propan-2-yl]-3,5-dioxohepta-1,6-dien-4-yl]oxy-2-(hydroxymethyl)-4-oxo-3-prop-2-enoyl-2-(prop-2-enoyloxymethyl)hex-5-enyl] prop-2-enoate
CID 160174579
[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 [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate?
The IUPAC name of [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate (CID 20512784) is [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate.
What is the SMILES notation for [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate?
The canonical SMILES for [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate is C=CC(=O)OC(C(=O)C=C)C(CO)(CO)CO.
What is the InChIKey of [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate?
The InChIKey is HUZFVRZCDSZUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-8(15)10(17-9(16)4-2)11(5-12,6-13)7-14/h3-4,10,12-14H,1-2,5-7H2.
What are the key properties of [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate?
[1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate has a molecular weight of 244.24 g/mol, XLogP of -1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2,2-bis(hydroxymethyl)-4-oxohex-5-en-3-yl] prop-2-enoate is sourced from PubChem (CID 20512784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).