chloroethene;dibutyl (Z)-but-2-enedioate

C14H23ClO4 — CID 6441497

IUPACchloroethene;dibutyl (Z)-but-2-enedioate
SMILESC=CCl.CCCCOC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C12H20O4.C2H3Cl/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-3/h7-8H,3-6,9-10H2,1-2H3;2H,1H2/b8-7-;
InChIKeyTVYGPIVEDSXWTI-CFYXSCKTSA-N
MW290.79 g/mol
LogP3.60
Rot. Bonds8

About chloroethene;dibutyl (Z)-but-2-enedioate

chloroethene;dibutyl (Z)-but-2-enedioate (PubChem CID 6441497) has the molecular formula C14H23ClO4 and a molecular weight of 290.79 g/mol. Its IUPAC name is chloroethene;dibutyl (Z)-but-2-enedioate.

Molecular Properties

Compound Namechloroethene;dibutyl (Z)-but-2-enedioate
PubChem CID6441497
Molecular FormulaC14H23ClO4
Molecular Weight290.79 g/mol
Exact Mass290.13
IUPAC Namechloroethene;dibutyl (Z)-but-2-enedioate
SMILESC=CCl.CCCCOC(=O)/C=C\C(=O)OCCCC
InChIInChI=1S/C12H20O4.C2H3Cl/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-3/h7-8H,3-6,9-10H2,1-2H3;2H,1H2/b8-7-;
InChIKeyTVYGPIVEDSXWTI-CFYXSCKTSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroethene;dibutyl (Z)-but-2-enedioate?
The IUPAC name of chloroethene;dibutyl (Z)-but-2-enedioate (CID 6441497) is chloroethene;dibutyl (Z)-but-2-enedioate.
What is the SMILES notation for chloroethene;dibutyl (Z)-but-2-enedioate?
The canonical SMILES for chloroethene;dibutyl (Z)-but-2-enedioate is C=CCl.CCCCOC(=O)/C=C\C(=O)OCCCC.
What is the InChIKey of chloroethene;dibutyl (Z)-but-2-enedioate?
The InChIKey is TVYGPIVEDSXWTI-CFYXSCKTSA-N. The full InChI is InChI=1S/C12H20O4.C2H3Cl/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-3/h7-8H,3-6,9-10H2,1-2H3;2H,1H2/b8-7-;.
What are the key properties of chloroethene;dibutyl (Z)-but-2-enedioate?
chloroethene;dibutyl (Z)-but-2-enedioate has a molecular weight of 290.79 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethene;dibutyl (Z)-but-2-enedioate is sourced from PubChem (CID 6441497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).