2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)

C32H58O15 — CID 173132083

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(CO)(CO)CO.OCCCCCCO
InChIInChI=1S/C6H14O3.C6H14O2.5C4H6O2/c1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8;5*1-3(2)4(5)6/h7-9H,2-5H2,1H3;7-8H,1-6H2;5*1H2,2H3,(H,5,6)
InChIKeyMUQAFGAMNAXCPO-UHFFFAOYSA-N
MW682.80 g/mol
LogP3.13
Rot. Bonds14

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid) (PubChem CID 173132083) has the molecular formula C32H58O15 and a molecular weight of 682.80 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
PubChem CID173132083
Molecular FormulaC32H58O15
Molecular Weight682.80 g/mol
Exact Mass682.38
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(CO)(CO)CO.OCCCCCCO
InChIInChI=1S/C6H14O3.C6H14O2.5C4H6O2/c1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8;5*1-3(2)4(5)6/h7-9H,2-5H2,1H3;7-8H,1-6H2;5*1H2,2H3,(H,5,6)
InChIKeyMUQAFGAMNAXCPO-UHFFFAOYSA-N
XLogP3.13
TPSA287.65 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.80
LogP ≤ 53.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 158139440
2,2-bis(hydroxymethyl)propane-1,3-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(2-methylprop-2-enoic acid)
CID 173221405
potassium;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hydride;tris(2-methylprop-2-enoic acid)
CID 173388304
bis(2-methylprop-2-enoic acid);octane-1,8-diol
CID 87149429
decan-1-ol;2-methylprop-2-enoic acid
CID 174640538
2-methylprop-2-enoic acid;octan-1-ol
CID 174681035
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 174796089
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
4-butyl-7,7-bis(hydroxymethyl)octane-1,4,8-triol;tris(2-methylprop-2-enoic acid)
CID 173169597
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428
12-aminododecan-1-ol;2-methylprop-2-enoic acid
CID 175402226

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid) (CID 173132083) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.CCC(CO)(CO)CO.OCCCCCCO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)?
The InChIKey is MUQAFGAMNAXCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C6H14O2.5C4H6O2/c1-2-6(3-7,4-8)5-9;7-5-3-1-2-4-6-8;5*1-3(2)4(5)6/h7-9H,2-5H2,1H3;7-8H,1-6H2;5*1H2,2H3,(H,5,6).
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid) has a molecular weight of 682.80 g/mol, XLogP of 3.13, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexane-1,6-diol;pentakis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 173132083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).