2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol

C22H42O11 — CID 161151376

IUPAC2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
SMILESC=C(C)C(=O)OCC(O)CO.C=CCOCC(CC)(CO)CO.CCC(CO)(CO)C(=O)O
InChIInChI=1S/C9H18O3.C7H12O4.C6H12O4/c1-3-5-12-8-9(4-2,6-10)7-11;1-5(2)7(10)11-4-6(9)3-8;1-2-6(3-7,4-8)5(9)10/h3,10-11H,1,4-8H2,2H3;6,8-9H,1,3-4H2,2H3;7-8H,2-4H2,1H3,(H,9,10)
InChIKeyUOSKPAUHJWJVBF-UHFFFAOYSA-N
MW482.57 g/mol
LogP-0.52
Rot. Bonds15

About 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol

2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol (PubChem CID 161151376) has the molecular formula C22H42O11 and a molecular weight of 482.57 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
PubChem CID161151376
Molecular FormulaC22H42O11
Molecular Weight482.57 g/mol
Exact Mass482.27
IUPAC Name2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
SMILESC=C(C)C(=O)OCC(O)CO.C=CCOCC(CC)(CO)CO.CCC(CO)(CO)C(=O)O
InChIInChI=1S/C9H18O3.C7H12O4.C6H12O4/c1-3-5-12-8-9(4-2,6-10)7-11;1-5(2)7(10)11-4-6(9)3-8;1-2-6(3-7,4-8)5(9)10/h3,10-11H,1,4-8H2,2H3;6,8-9H,1,3-4H2,2H3;7-8H,2-4H2,1H3,(H,9,10)
InChIKeyUOSKPAUHJWJVBF-UHFFFAOYSA-N
XLogP-0.52
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 87773582
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
CID 58113025
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methylpropyl 2-methylprop-2-enoate;tris(prop-2-enoic acid)
CID 162192906
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;hexanedioic acid
CID 6454241
[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
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,3-dihydroxypropyl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 155660539
1-[2,2-bis(prop-2-enoxymethyl)butoxy]-3-methylbut-3-en-2-one
CID 20740943
2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol;1-[2-(2-hydroxytetradecoxymethyl)-2-(prop-2-enoxymethyl)butoxy]tetradecan-2-ol
CID 165048402

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol (CID 161151376) is 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol is C=C(C)C(=O)OCC(O)CO.C=CCOCC(CC)(CO)CO.CCC(CO)(CO)C(=O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
The InChIKey is UOSKPAUHJWJVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3.C7H12O4.C6H12O4/c1-3-5-12-8-9(4-2,6-10)7-11;1-5(2)7(10)11-4-6(9)3-8;1-2-6(3-7,4-8)5(9)10/h3,10-11H,1,4-8H2,2H3;6,8-9H,1,3-4H2,2H3;7-8H,2-4H2,1H3,(H,9,10).
What are the key properties of 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol?
2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol has a molecular weight of 482.57 g/mol, XLogP of -0.52, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol is sourced from PubChem (CID 161151376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).