[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate

C19H28O10 — CID 122667801

IUPAC[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=CC(CO)(CO)CCO
InChIInChI=1S/C19H28O10/c1-3-15(24)27-12-19(11-23,13-28-16(25)4-2)14-29-17(26)5-6-18(9-21,10-22)7-8-20/h3-6,20-23H,1-2,7-14H2
InChIKeyOGZICLIBUQFAHD-UHFFFAOYSA-N
MW416.42 g/mol
LogP-1.12
Rot. Bonds15

About [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate

[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate (PubChem CID 122667801) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate
PubChem CID122667801
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate
SMILESC=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=CC(CO)(CO)CCO
InChIInChI=1S/C19H28O10/c1-3-15(24)27-12-19(11-23,13-28-16(25)4-2)14-29-17(26)5-6-18(9-21,10-22)7-8-20/h3-6,20-23H,1-2,7-14H2
InChIKeyOGZICLIBUQFAHD-UHFFFAOYSA-N
XLogP-1.12
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate;[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159645135
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
4-[2-(3-carboxyprop-2-enoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobut-2-enoic acid
CID 54510502
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
2,2,3-trihydroxypropyl prop-2-enoate
CID 141124869
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
2,2-bis(hydroxymethyl)-3-methylbutane-1,4-diol;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 159925069
2-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]peroxyethyl prop-2-enoate
CID 91411102
[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
CID 118181174
[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate?
The IUPAC name of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate (CID 122667801) is [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate?
The canonical SMILES for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate is C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=CC(CO)(CO)CCO.
What is the InChIKey of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate?
The InChIKey is OGZICLIBUQFAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O10/c1-3-15(24)27-12-19(11-23,13-28-16(25)4-2)14-29-17(26)5-6-18(9-21,10-22)7-8-20/h3-6,20-23H,1-2,7-14H2.
What are the key properties of [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate?
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate has a molecular weight of 416.42 g/mol, XLogP of -1.12, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate is sourced from PubChem (CID 122667801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).