(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate

C12H20O6 — CID 175001165

IUPAC(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H16O2.C4H4O4/c1-6(2)5-8(9)10-7(3)4;5-3(6)1-2-4(7)8/h6-7H,5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFPKDYQODTOWDOL-BTJKTKAUSA-N
MW260.29 g/mol
LogP1.70
Rot. Bonds5

About (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate

(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate (PubChem CID 175001165) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
PubChem CID175001165
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C8H16O2.C4H4O4/c1-6(2)5-8(9)10-7(3)4;5-3(6)1-2-4(7)8/h6-7H,5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFPKDYQODTOWDOL-BTJKTKAUSA-N
XLogP1.70
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589
(Z)-but-2-enedioic acid;(Z)-2-propan-2-yloxybut-2-enamide
CID 155368207
(E)-but-2-enedioic acid;oxo-bis(propan-2-yloxycarbonyloxymethoxy)phosphanium
CID 162304663
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
propan-2-yl (3R)-3-(dihydroxyamino)oxybutanoate
CID 89005667
dicyclopropylmethyl 3-methylbutanoate
CID 58845712
(E)-but-2-enedioic acid;[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium;carboxymethyl-(diaminomethylidene)-methylazanium
CID 135547887
propan-2-yl 3-formamidobutanoate
CID 54044866
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate?
The IUPAC name of (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate (CID 175001165) is (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate.
What is the SMILES notation for (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate?
The canonical SMILES for (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate is CC(C)CC(=O)OC(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate?
The InChIKey is FPKDYQODTOWDOL-BTJKTKAUSA-N. The full InChI is InChI=1S/C8H16O2.C4H4O4/c1-6(2)5-8(9)10-7(3)4;5-3(6)1-2-4(7)8/h6-7H,5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate?
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate has a molecular weight of 260.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate is sourced from PubChem (CID 175001165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).