2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)

C24H38O15 — CID 173048925

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)
SMILESC=C(CC(=O)O)C(=O)OC.C=C(CC(=O)O)C(=O)OC.C=C(CC(=O)O)C(=O)OC.CCC(CO)(CO)CO
InChIInChI=1S/3C6H8O4.C6H14O3/c3*1-4(3-5(7)8)6(9)10-2;1-2-6(3-7,4-8)5-9/h3*1,3H2,2H3,(H,7,8);7-9H,2-5H2,1H3
InChIKeyISBOOTSNRHWGEX-UHFFFAOYSA-N
MW566.55 g/mol
LogP-0.07
Rot. Bonds13

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid) (PubChem CID 173048925) has the molecular formula C24H38O15 and a molecular weight of 566.55 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)
PubChem CID173048925
Molecular FormulaC24H38O15
Molecular Weight566.55 g/mol
Exact Mass566.22
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)
SMILESC=C(CC(=O)O)C(=O)OC.C=C(CC(=O)O)C(=O)OC.C=C(CC(=O)O)C(=O)OC.CCC(CO)(CO)CO
InChIInChI=1S/3C6H8O4.C6H14O3/c3*1-4(3-5(7)8)6(9)10-2;1-2-6(3-7,4-8)5-9/h3*1,3H2,2H3,(H,7,8);7-9H,2-5H2,1H3
InChIKeyISBOOTSNRHWGEX-UHFFFAOYSA-N
XLogP-0.07
TPSA251.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

3-methoxycarbonylbut-3-enoic acid
CID 4613903
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304
hydron;methyl 2-methylidenebutanoate
CID 174760127
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
2,2-bis(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylidenebutanedioic acid)
CID 174798732
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid) (CID 173048925) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid) is C=C(CC(=O)O)C(=O)OC.C=C(CC(=O)O)C(=O)OC.C=C(CC(=O)O)C(=O)OC.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)?
The InChIKey is ISBOOTSNRHWGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O4.C6H14O3/c3*1-4(3-5(7)8)6(9)10-2;1-2-6(3-7,4-8)5-9/h3*1,3H2,2H3,(H,7,8);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid) has a molecular weight of 566.55 g/mol, XLogP of -0.07, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-methoxycarbonylbut-3-enoic acid) is sourced from PubChem (CID 173048925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).