dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate

C12H20O5 — CID 10490481

IUPACdimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate
SMILESCCC(CC)C(O)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-5-8(6-2)11(14)9(12(15)17-4)7-10(13)16-3/h7-8,11,14H,5-6H2,1-4H3/b9-7-
InChIKeyAKKHGLLXCYJQOS-CLFYSBASSA-N
MW244.29 g/mol
LogP1.06
Rot. Bonds6

About dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate

dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate (PubChem CID 10490481) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate
PubChem CID10490481
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate
SMILESCCC(CC)C(O)/C(=C/C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-5-8(6-2)11(14)9(12(15)17-4)7-10(13)16-3/h7-8,11,14H,5-6H2,1-4H3/b9-7-
InChIKeyAKKHGLLXCYJQOS-CLFYSBASSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Eupatoriopicrin
CID 5281461
CID 54704427
CID 54704427
[(3aR,4R,6E,9S,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 102364361
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 44582750
Deacetyleupaserrin
CID 44582751
[(3aR,4R,6E,9R,10Z,11aS)-9-(hydroxymethyl)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 44582777
Eupaserrin
CID 5281457
[(3aR,4R,6E,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 14488484
[(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
CID 145952438
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 162996002
5-Hydroxy-3-(1-hydroxy-2-methylbutyl)-4-methyl-2(5H)-furanone
CID 10013024
Eupatoriopicrine
CID 6438139

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate (CID 10490481) is dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate is CCC(CC)C(O)/C(=C/C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate?
The InChIKey is AKKHGLLXCYJQOS-CLFYSBASSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8(6-2)11(14)9(12(15)17-4)7-10(13)16-3/h7-8,11,14H,5-6H2,1-4H3/b9-7-.
What are the key properties of dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate?
dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate has a molecular weight of 244.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-ethyl-1-hydroxybutyl)but-2-enedioate is sourced from PubChem (CID 10490481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).