1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C18H30ClF3O4 — CID 91709034

IUPAC1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCCCCCCCCCCl)C(F)(F)F
InChIInChI=1S/C18H30ClF3O4/c1-15(18(20,21)22)26-17(24)12-10-11-16(23)25-14-9-7-5-3-2-4-6-8-13-19/h15H,2-14H2,1H3
InChIKeyWPKKENRNGBUKIU-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.55
Rot. Bonds15

About 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91709034) has the molecular formula C18H30ClF3O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91709034
Molecular FormulaC18H30ClF3O4
Molecular Weight402.88 g/mol
Exact Mass402.18
IUPAC Name1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCCCCCCCCCCl)C(F)(F)F
InChIInChI=1S/C18H30ClF3O4/c1-15(18(20,21)22)26-17(24)12-10-11-16(23)25-14-9-7-5-3-2-4-6-8-13-19/h15H,2-14H2,1H3
InChIKeyWPKKENRNGBUKIU-UHFFFAOYSA-N
XLogP5.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.55
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

1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732342
1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91709247
1-O-(8-chlorooctyl) 5-O-heptan-4-yl pentanedioate
CID 91706307
5-O-(8-chlorooctyl) 1-O-octyl pentanedioate
CID 91709216
1-O-(8-chlorooctyl) 10-O-(2-methylpropyl) decanedioate
CID 91729136
bis(4-chlorobutyl) hexanedioate
CID 21195037
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
1-O-(8-chlorooctyl) 5-O-(2,4,4-trimethylpentyl) pentanedioate
CID 91706043
4-O-but-3-yn-2-yl 1-O-(10-chlorodecyl) butanedioate
CID 91702124

Frequently Asked Questions

What is the IUPAC name of 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91709034) is 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCCCCCCCCCCCl)C(F)(F)F.
What is the InChIKey of 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is WPKKENRNGBUKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClF3O4/c1-15(18(20,21)22)26-17(24)12-10-11-16(23)25-14-9-7-5-3-2-4-6-8-13-19/h15H,2-14H2,1H3.
What are the key properties of 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 402.88 g/mol, XLogP of 5.55, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91709034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).