(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane

C12H18O4 — CID 142315454

IUPAC(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
SMILESC=C/C(C(=O)O)=C(\C=C/CC)C(=O)O.CC
InChIInChI=1S/C10H12O4.C2H6/c1-3-5-6-8(10(13)14)7(4-2)9(11)12;1-2/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14);1-2H3/b6-5-,8-7-;
InChIKeyKTDCSOKDTKTUAQ-OICKEEGDSA-N
MW226.27 g/mol
LogP2.63
Rot. Bonds5

About (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane

(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane (PubChem CID 142315454) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane.

Molecular Properties

Compound Name(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
PubChem CID142315454
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane
SMILESC=C/C(C(=O)O)=C(\C=C/CC)C(=O)O.CC
InChIInChI=1S/C10H12O4.C2H6/c1-3-5-6-8(10(13)14)7(4-2)9(11)12;1-2/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14);1-2H3/b6-5-,8-7-;
InChIKeyKTDCSOKDTKTUAQ-OICKEEGDSA-N
XLogP2.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane?
The IUPAC name of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane (CID 142315454) is (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane.
What is the SMILES notation for (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane?
The canonical SMILES for (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane is C=C/C(C(=O)O)=C(\C=C/CC)C(=O)O.CC.
What is the InChIKey of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane?
The InChIKey is KTDCSOKDTKTUAQ-OICKEEGDSA-N. The full InChI is InChI=1S/C10H12O4.C2H6/c1-3-5-6-8(10(13)14)7(4-2)9(11)12;1-2/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14);1-2H3/b6-5-,8-7-;.
What are the key properties of (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane?
(Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane has a molecular weight of 226.27 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(Z)-but-1-enyl]-3-ethenylbut-2-enedioic acid;ethane is sourced from PubChem (CID 142315454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).