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

C19H25F3O4 — CID 91723190

IUPAC1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H25F3O4/c1-2-3-4-5-6-13-25-17(23)11-12-18(24)26-14-15-7-9-16(10-8-15)19(20,21)22/h7-10H,2-6,11-14H2,1H3
InChIKeyZYLLVCNOFLIJHN-UHFFFAOYSA-N
MW374.40 g/mol
LogP5.04
Rot. Bonds11

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

1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (PubChem CID 91723190) has the molecular formula C19H25F3O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
PubChem CID91723190
Molecular FormulaC19H25F3O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H25F3O4/c1-2-3-4-5-6-13-25-17(23)11-12-18(24)26-14-15-7-9-16(10-8-15)19(20,21)22/h7-10H,2-6,11-14H2,1H3
InChIKeyZYLLVCNOFLIJHN-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.40
LogP ≤ 55.04
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-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The IUPAC name of 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate (CID 91723190) is 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is CCCCCCCOC(=O)CCC(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
The InChIKey is ZYLLVCNOFLIJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O4/c1-2-3-4-5-6-13-25-17(23)11-12-18(24)26-14-15-7-9-16(10-8-15)19(20,21)22/h7-10H,2-6,11-14H2,1H3.
What are the key properties of 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate?
1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate has a molecular weight of 374.40 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[[4-(trifluoromethyl)phenyl]methyl] butanedioate is sourced from PubChem (CID 91723190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).