4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate

C24H43ClO4 — CID 91694755

IUPAC4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCl
InChIInChI=1S/C24H43ClO4/c1-2-3-4-5-6-7-8-10-13-16-21-28-23(26)18-19-24(27)29-22-17-14-11-9-12-15-20-25/h18-19H,2-17,20-22H2,1H3/b19-18+
InChIKeyDKCGWVWEACHCBJ-VHEBQXMUSA-N
MW431.06 g/mol
LogP7.13
Rot. Bonds21

About 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate

4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate (PubChem CID 91694755) has the molecular formula C24H43ClO4 and a molecular weight of 431.06 g/mol. Its IUPAC name is 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
PubChem CID91694755
Molecular FormulaC24H43ClO4
Molecular Weight431.06 g/mol
Exact Mass430.28
IUPAC Name4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate
SMILESCCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCl
InChIInChI=1S/C24H43ClO4/c1-2-3-4-5-6-7-8-10-13-16-21-28-23(26)18-19-24(27)29-22-17-14-11-9-12-15-20-25/h18-19H,2-17,20-22H2,1H3/b19-18+
InChIKeyDKCGWVWEACHCBJ-VHEBQXMUSA-N
XLogP7.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.06
LogP ≤ 57.13
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
1-O-butyl 4-O-(6-chlorohexyl) (E)-but-2-enedioate
CID 91709936
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diundecyl (2E,4E)-hexa-2,4-dienedioate
CID 87457796

Frequently Asked Questions

What is the IUPAC name of 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate (CID 91694755) is 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate is CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCl.
What is the InChIKey of 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate?
The InChIKey is DKCGWVWEACHCBJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C24H43ClO4/c1-2-3-4-5-6-7-8-10-13-16-21-28-23(26)18-19-24(27)29-22-17-14-11-9-12-15-20-25/h18-19H,2-17,20-22H2,1H3/b19-18+.
What are the key properties of 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate?
4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate has a molecular weight of 431.06 g/mol, XLogP of 7.13, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(8-chlorooctyl) 1-O-dodecyl (E)-but-2-enedioate is sourced from PubChem (CID 91694755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).