bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate

C12H16O5 — CID 138567114

IUPACbis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate
SMILESC=CCOC(=O)/C(O)=C(\CC)C(=O)OCC=C
InChIInChI=1S/C12H16O5/c1-4-7-16-11(14)9(6-3)10(13)12(15)17-8-5-2/h4-5,13H,1-2,6-8H2,3H3/b10-9-
InChIKeyPPMKUTOMZOISHC-KTKRTIGZSA-N
MW240.25 g/mol
LogP1.67
Rot. Bonds7

About bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate

bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate (PubChem CID 138567114) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate
PubChem CID138567114
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namebis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate
SMILESC=CCOC(=O)/C(O)=C(\CC)C(=O)OCC=C
InChIInChI=1S/C12H16O5/c1-4-7-16-11(14)9(6-3)10(13)12(15)17-8-5-2/h4-5,13H,1-2,6-8H2,3H3/b10-9-
InChIKeyPPMKUTOMZOISHC-KTKRTIGZSA-N
XLogP1.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate?
The IUPAC name of bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate (CID 138567114) is bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate.
What is the SMILES notation for bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate?
The canonical SMILES for bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate is C=CCOC(=O)/C(O)=C(\CC)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate?
The InChIKey is PPMKUTOMZOISHC-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-7-16-11(14)9(6-3)10(13)12(15)17-8-5-2/h4-5,13H,1-2,6-8H2,3H3/b10-9-.
What are the key properties of bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate?
bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate has a molecular weight of 240.25 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (Z)-2-ethyl-3-hydroxybut-2-enedioate is sourced from PubChem (CID 138567114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).