(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid

C10H16O5 — CID 151840832

IUPAC(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\OC(C)CC)C(=O)O
InChIInChI=1S/C10H16O5/c1-4-6(3)15-8(10(13)14)7(5-2)9(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b8-7+
InChIKeySGPUKZCUJDTWOE-BQYQJAHWSA-N
MW216.23 g/mol
LogP1.63
Rot. Bonds6

About (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid

(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid (PubChem CID 151840832) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid
PubChem CID151840832
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\OC(C)CC)C(=O)O
InChIInChI=1S/C10H16O5/c1-4-6(3)15-8(10(13)14)7(5-2)9(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b8-7+
InChIKeySGPUKZCUJDTWOE-BQYQJAHWSA-N
XLogP1.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
2-tert-butylperoxy-3-ethylbut-2-enedioic acid
CID 54159207
butan-2-yl propanoate;sulfur dioxide
CID 159892772
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946

Frequently Asked Questions

What is the IUPAC name of (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid?
The IUPAC name of (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid (CID 151840832) is (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid?
The canonical SMILES for (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid is CC/C(C(=O)O)=C(\OC(C)CC)C(=O)O.
What is the InChIKey of (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid?
The InChIKey is SGPUKZCUJDTWOE-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-6(3)15-8(10(13)14)7(5-2)9(11)12/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/b8-7+.
What are the key properties of (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid?
(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid has a molecular weight of 216.23 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid is sourced from PubChem (CID 151840832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).