1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate

C14H23ClO4 — CID 91709936

IUPAC1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCCCCCCCl
InChIInChI=1S/C14H23ClO4/c1-2-3-11-18-13(16)8-9-14(17)19-12-7-5-4-6-10-15/h8-9H,2-7,10-12H2,1H3/b9-8+
InChIKeyNCCYCDQNINJGGZ-CMDGGOBGSA-N
MW290.79 g/mol
LogP3.23
Rot. Bonds11

About 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate

1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate (PubChem CID 91709936) has the molecular formula C14H23ClO4 and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
PubChem CID91709936
Molecular FormulaC14H23ClO4
Molecular Weight290.79 g/mol
Exact Mass290.13
IUPAC Name1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
SMILESCCCCOC(=O)/C=C/C(=O)OCCCCCCCl
InChIInChI=1S/C14H23ClO4/c1-2-3-11-18-13(16)8-9-14(17)19-12-7-5-4-6-10-15/h8-9H,2-7,10-12H2,1H3/b9-8+
InChIKeyNCCYCDQNINJGGZ-CMDGGOBGSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571
4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91694755
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dioctyl but-2-enedioate
CID 18011
diundecyl (Z)-but-2-enedioate
CID 5354455
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate (CID 91709936) is 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate is CCCCOC(=O)/C=C/C(=O)OCCCCCCCl.
What is the InChIKey of 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate?
The InChIKey is NCCYCDQNINJGGZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H23ClO4/c1-2-3-11-18-13(16)8-9-14(17)19-12-7-5-4-6-10-15/h8-9H,2-7,10-12H2,1H3/b9-8+.
What are the key properties of 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate?
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate has a molecular weight of 290.79 g/mol, XLogP of 3.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate is sourced from PubChem (CID 91709936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).