(2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid

C25H31F3O3 — CID 10026035

IUPAC(2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIInChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+
InChIKeyRVXMOCIUWSHBTG-BSDMPFPKSA-N
MW436.51 g/mol
LogP7.40
Rot. Bonds8

About (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 10026035) has the molecular formula C25H31F3O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID10026035
Molecular FormulaC25H31F3O3
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name(2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O
InChIInChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+
InChIKeyRVXMOCIUWSHBTG-BSDMPFPKSA-N
XLogP7.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid (CID 10026035) is (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid is CC(/C=C/C1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)F)CCC1)=C\C(=O)O.
What is the InChIKey of (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is RVXMOCIUWSHBTG-BSDMPFPKSA-N. The full InChI is InChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+.
What are the key properties of (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 436.51 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 10026035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).