(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C10H18O7 — CID 21315665

IUPAC(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H14O3.C4H4O4/c1-2-6(3-7,4-8)5-9;5-3(6)1-2-4(7)8/h7-9H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTUIKVTLNQXJRFO-WLHGVMLRSA-N
MW250.25 g/mol
LogP-0.93
Rot. Bonds6

About (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 21315665) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID21315665
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H14O3.C4H4O4/c1-2-6(3-7,4-8)5-9;5-3(6)1-2-4(7)8/h7-9H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyTUIKVTLNQXJRFO-WLHGVMLRSA-N
XLogP-0.93
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tris((Z)-but-2-enoic acid);2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 160565232
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylhepta-2,5-dienedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 87864387
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 87346314
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 21315665) is (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is TUIKVTLNQXJRFO-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H14O3.C4H4O4/c1-2-6(3-7,4-8)5-9;5-3(6)1-2-4(7)8/h7-9H,2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
(E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 250.25 g/mol, XLogP of -0.93, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 21315665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).