[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate

C14H19NO6 — CID 139812760

IUPAC[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate
SMILESC=CC(=O)OCC(CO)(CO)COC(=O)C(=C)CCC#N
InChIInChI=1S/C14H19NO6/c1-3-12(18)20-9-14(7-16,8-17)10-21-13(19)11(2)5-4-6-15/h3,16-17H,1-2,4-5,7-10H2
InChIKeyCJIDNYVFCLILER-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.09
Rot. Bonds10

About [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate

[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate (PubChem CID 139812760) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate
PubChem CID139812760
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate
SMILESC=CC(=O)OCC(CO)(CO)COC(=O)C(=C)CCC#N
InChIInChI=1S/C14H19NO6/c1-3-12(18)20-9-14(7-16,8-17)10-21-13(19)11(2)5-4-6-15/h3,16-17H,1-2,4-5,7-10H2
InChIKeyCJIDNYVFCLILER-UHFFFAOYSA-N
XLogP0.09
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
[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
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
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
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylideneoctanoate
CID 141487337
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
2,2,3-trihydroxypropyl prop-2-enoate
CID 141124869
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
[2-(hydroxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 6-hydroxy-4,4-bis(hydroxymethyl)hex-2-enoate
CID 122667801
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
[6-oxo-2-(4-oxohex-5-enyl)-2-(prop-2-enoyloxymethyl)oct-7-enyl] prop-2-enoate
CID 118181174

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate (CID 139812760) is [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate is C=CC(=O)OCC(CO)(CO)COC(=O)C(=C)CCC#N.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate?
The InChIKey is CJIDNYVFCLILER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-3-12(18)20-9-14(7-16,8-17)10-21-13(19)11(2)5-4-6-15/h3,16-17H,1-2,4-5,7-10H2.
What are the key properties of [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate?
[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate has a molecular weight of 297.31 g/mol, XLogP of 0.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4-cyano-2-methylidenebutanoate is sourced from PubChem (CID 139812760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).