1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate

C24H35F3O4 — CID 91723193

IUPAC1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H35F3O4/c1-2-3-4-5-6-7-8-9-10-11-18-30-22(28)16-17-23(29)31-19-20-12-14-21(15-13-20)24(25,26)27/h12-15H,2-11,16-19H2,1H3
InChIKeyAJWNOKDZNJBSAL-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.99
Rot. Bonds16

About 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate

1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (PubChem CID 91723193) has the molecular formula C24H35F3O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
PubChem CID91723193
Molecular FormulaC24H35F3O4
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H35F3O4/c1-2-3-4-5-6-7-8-9-10-11-18-30-22(28)16-17-23(29)31-19-20-12-14-21(15-13-20)24(25,26)27/h12-15H,2-11,16-19H2,1H3
InChIKeyAJWNOKDZNJBSAL-UHFFFAOYSA-N
XLogP6.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The IUPAC name of 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (CID 91723193) is 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.
What is the SMILES notation for 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The canonical SMILES for 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is CCCCCCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The InChIKey is AJWNOKDZNJBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O4/c1-2-3-4-5-6-7-8-9-10-11-18-30-22(28)16-17-23(29)31-19-20-12-14-21(15-13-20)24(25,26)27/h12-15H,2-11,16-19H2,1H3.
What are the key properties of 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate has a molecular weight of 444.53 g/mol, XLogP of 6.99, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is sourced from PubChem (CID 91723193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).