1-O-butyl 4-O-(10-chlorodecyl) butanedioate

C18H33ClO4 — CID 91702679

IUPAC1-O-butyl 4-O-(10-chlorodecyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C18H33ClO4/c1-2-3-15-22-17(20)12-13-18(21)23-16-11-9-7-5-4-6-8-10-14-19/h2-16H2,1H3
InChIKeyLMHBNPLNRUVHBM-UHFFFAOYSA-N
MW348.91 g/mol
LogP5.01
Rot. Bonds16

About 1-O-butyl 4-O-(10-chlorodecyl) butanedioate

1-O-butyl 4-O-(10-chlorodecyl) butanedioate (PubChem CID 91702679) has the molecular formula C18H33ClO4 and a molecular weight of 348.91 g/mol. Its IUPAC name is 1-O-butyl 4-O-(10-chlorodecyl) butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-(10-chlorodecyl) butanedioate
PubChem CID91702679
Molecular FormulaC18H33ClO4
Molecular Weight348.91 g/mol
Exact Mass348.21
IUPAC Name1-O-butyl 4-O-(10-chlorodecyl) butanedioate
SMILESCCCCOC(=O)CCC(=O)OCCCCCCCCCCCl
InChIInChI=1S/C18H33ClO4/c1-2-3-15-22-17(20)12-13-18(21)23-16-11-9-7-5-4-6-8-10-14-19/h2-16H2,1H3
InChIKeyLMHBNPLNRUVHBM-UHFFFAOYSA-N
XLogP5.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 55.01
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'}

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Related Compounds

4-O-(10-chlorodecyl) 1-O-undecyl butanedioate
CID 91702151
4-O-(8-chlorooctyl) 1-O-hexyl butanedioate
CID 91702113
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
pentyl 5-chloropentanoate
CID 522389
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
bis(4-chlorobutyl) butanedioate
CID 87755662
hexyl 3-chloropropanoate
CID 522094
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-(10-chlorodecyl) butanedioate?
The IUPAC name of 1-O-butyl 4-O-(10-chlorodecyl) butanedioate (CID 91702679) is 1-O-butyl 4-O-(10-chlorodecyl) butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-(10-chlorodecyl) butanedioate?
The canonical SMILES for 1-O-butyl 4-O-(10-chlorodecyl) butanedioate is CCCCOC(=O)CCC(=O)OCCCCCCCCCCCl.
What is the InChIKey of 1-O-butyl 4-O-(10-chlorodecyl) butanedioate?
The InChIKey is LMHBNPLNRUVHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClO4/c1-2-3-15-22-17(20)12-13-18(21)23-16-11-9-7-5-4-6-8-10-14-19/h2-16H2,1H3.
What are the key properties of 1-O-butyl 4-O-(10-chlorodecyl) butanedioate?
1-O-butyl 4-O-(10-chlorodecyl) butanedioate has a molecular weight of 348.91 g/mol, XLogP of 5.01, 16 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-(10-chlorodecyl) butanedioate is sourced from PubChem (CID 91702679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).