propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

C23H37F3O3 — CID 152565647

IUPACpropan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCCCC(C)OC1(C(=O)OC(C)C)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C23H37F3O3/c1-5-6-7-8-9-10-11-12-14-19(4)29-22(21(27)28-18(2)3)16-13-15-20(17-22)23(24,25)26/h13,15-16,18-19H,5-12,14,17H2,1-4H3
InChIKeyYQKOTCKPJAMNHJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP7.06
Rot. Bonds13

About propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 152565647) has the molecular formula C23H37F3O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID152565647
Molecular FormulaC23H37F3O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC Namepropan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCCCCCCC(C)OC1(C(=O)OC(C)C)C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C23H37F3O3/c1-5-6-7-8-9-10-11-12-14-19(4)29-22(21(27)28-18(2)3)16-13-15-20(17-22)23(24,25)26/h13,15-16,18-19H,5-12,14,17H2,1-4H3
InChIKeyYQKOTCKPJAMNHJ-UHFFFAOYSA-N
XLogP7.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-ethyl-4-[(Z,2E)-2-ethylidenehept-3-enoxy]-1,1,1-trifluorohexan-2-yl] (2R)-2-butan-2-yloxy-3,3,3-trifluoropropanoate
CID 132186654
ethyl 2-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(trifluoromethyl)hex-5-enoate
CID 162726624
1-(4-Dodecyloxycarbonyl)phenoxy-2,3-epoxy-propane
CID 88636778
Potassium 2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)oxydodecanoate
CID 175401551

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (CID 152565647) is propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is CCCCCCCCCCC(C)OC1(C(=O)OC(C)C)C=CC=C(C(F)(F)F)C1.
What is the InChIKey of propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YQKOTCKPJAMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3O3/c1-5-6-7-8-9-10-11-12-14-19(4)29-22(21(27)28-18(2)3)16-13-15-20(17-22)23(24,25)26/h13,15-16,18-19H,5-12,14,17H2,1-4H3.
What are the key properties of propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 7.06, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-dodecan-2-yloxy-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 152565647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).