4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate

C20H35ClO4 — CID 91692665

IUPAC4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCl
InChIInChI=1S/C20H35ClO4/c1-2-3-4-12-17-24-19(22)14-15-20(23)25-18-13-10-8-6-5-7-9-11-16-21/h14-15H,2-13,16-18H2,1H3/b15-14+
InChIKeyLZFDJKVRRLCZMI-CCEZHUSRSA-N
MW374.95 g/mol
LogP5.57
Rot. Bonds17

About 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate

4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate (PubChem CID 91692665) has the molecular formula C20H35ClO4 and a molecular weight of 374.95 g/mol. Its IUPAC name is 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate
PubChem CID91692665
Molecular FormulaC20H35ClO4
Molecular Weight374.95 g/mol
Exact Mass374.22
IUPAC Name4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCl
InChIInChI=1S/C20H35ClO4/c1-2-3-4-12-17-24-19(22)14-15-20(23)25-18-13-10-8-6-5-7-9-11-16-21/h14-15H,2-13,16-18H2,1H3/b15-14+
InChIKeyLZFDJKVRRLCZMI-CCEZHUSRSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.95
LogP ≤ 55.57
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

Di-n-octyl maleate
CID 6433353
Sodium Stearyl Fumarate
CID 23665634
2-Butenedioic acid (2E)-, 1,4-dioctyl ester
CID 5462693
Ditridecyl fumarate
CID 6436346
Dibehenyl Fumarate
CID 6365474
Didodecyl maleate
CID 5354846
2-Butenedioic acid (2Z)-, 1,4-ditridecyl ester
CID 6437427
Dioctadecyl fumarate
CID 6436351
1,4-Didecyl (2Z)-2-butenedioate
CID 5354345
Dilauryl fumarate
CID 5846714
1,4-Dioctadecyl (2Z)-2-butenedioate
CID 5463501
Ditetradecyl fumarate
CID 6437727

Frequently Asked Questions

What is the IUPAC name of 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate (CID 91692665) is 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCl.
What is the InChIKey of 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate?
The InChIKey is LZFDJKVRRLCZMI-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H35ClO4/c1-2-3-4-12-17-24-19(22)14-15-20(23)25-18-13-10-8-6-5-7-9-11-16-21/h14-15H,2-13,16-18H2,1H3/b15-14+.
What are the key properties of 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate?
4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate has a molecular weight of 374.95 g/mol, XLogP of 5.57, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(10-chlorodecyl) 1-O-hexyl (E)-but-2-enedioate is sourced from PubChem (CID 91692665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).