5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate

C24H36F2O4 — CID 91707968

IUPAC5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1c(F)cccc1F
InChIInChI=1S/C24H36F2O4/c1-3-4-5-6-7-8-9-10-11-18-29-22(27)16-13-17-23(28)30-19(2)24-20(25)14-12-15-21(24)26/h12,14-15,19H,3-11,13,16-18H2,1-2H3
InChIKeyBUTYVOWWRXQNBT-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.81
Rot. Bonds16

About 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate

5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate (PubChem CID 91707968) has the molecular formula C24H36F2O4 and a molecular weight of 426.54 g/mol. Its IUPAC name is 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate
PubChem CID91707968
Molecular FormulaC24H36F2O4
Molecular Weight426.54 g/mol
Exact Mass426.26
IUPAC Name5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate
SMILESCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1c(F)cccc1F
InChIInChI=1S/C24H36F2O4/c1-3-4-5-6-7-8-9-10-11-18-29-22(27)16-13-17-23(28)30-19(2)24-20(25)14-12-15-21(24)26/h12,14-15,19H,3-11,13,16-18H2,1-2H3
InChIKeyBUTYVOWWRXQNBT-UHFFFAOYSA-N
XLogP6.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylethyl propionate
CID 8432
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584
1-Phenylpropyl butyrate
CID 61447
Benzyl caprate
CID 562246
Benzyloctyl adipate
CID 94037
Benzyl linoleate
CID 5368290
Benzyl palmitate
CID 13908925
1,3-Propanediol, 1-phenyl-, 1,3-diacetate
CID 97745
Benzyl nonanoate
CID 80960

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate?
The IUPAC name of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate (CID 91707968) is 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate.
What is the SMILES notation for 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate?
The canonical SMILES for 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate is CCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1c(F)cccc1F.
What is the InChIKey of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate?
The InChIKey is BUTYVOWWRXQNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2O4/c1-3-4-5-6-7-8-9-10-11-18-29-22(27)16-13-17-23(28)30-19(2)24-20(25)14-12-15-21(24)26/h12,14-15,19H,3-11,13,16-18H2,1-2H3.
What are the key properties of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate?
5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate has a molecular weight of 426.54 g/mol, XLogP of 6.81, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-undecyl pentanedioate is sourced from PubChem (CID 91707968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).