(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid

C10H14O7 — CID 141375851

IUPAC(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
SMILESCC(C)OC(=O)OCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C10H14O7/c1-6(2)17-10(15)16-4-3-7(9(13)14)5-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-5+
InChIKeyZGHTYMXCIHBDRP-FNORWQNLSA-N
MW246.21 g/mol
LogP1.03
Rot. Bonds6

About (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid

(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid (PubChem CID 141375851) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
PubChem CID141375851
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid
SMILESCC(C)OC(=O)OCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C10H14O7/c1-6(2)17-10(15)16-4-3-7(9(13)14)5-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-5+
InChIKeyZGHTYMXCIHBDRP-FNORWQNLSA-N
XLogP1.03
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(carboxymethylidene)-4-hydroxybutanoyl]oxyethyl]but-2-enedioic acid
CID 54393958
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
2-bromoethyl propan-2-yl carbonate
CID 103970527
(Z)-2-(3-methoxypropyl)but-2-enedioic acid;2-methylprop-1-ene
CID 157279487
6-chlorohexyl propan-2-yl carbonate
CID 107708041
8-methylnonyl propan-2-yl carbonate
CID 174595196
propan-2-yl 2-(2-propan-2-yloxycarbonyloxyethylsulfonyl)ethyl carbonate
CID 90011533
3,3-di(propan-2-yloxy)prop-2-enoic acid
CID 151257258
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(Z)-4-butoxy-4-oxobut-2-enoic acid;(Z)-2-butylbut-2-enedioic acid
CID 159117399
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid (CID 141375851) is (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid is CC(C)OC(=O)OCC/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid?
The InChIKey is ZGHTYMXCIHBDRP-FNORWQNLSA-N. The full InChI is InChI=1S/C10H14O7/c1-6(2)17-10(15)16-4-3-7(9(13)14)5-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-5+.
What are the key properties of (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid?
(E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid has a molecular weight of 246.21 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-propan-2-yloxycarbonyloxyethyl)but-2-enedioic acid is sourced from PubChem (CID 141375851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).