(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole

C18H19F3O2 — CID 138690894

IUPAC(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole
SMILESCCCCCC/C=C1\C=C(C(F)(F)F)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H19F3O2/c1-2-3-4-5-6-7-12-8-15(18(19,20)21)14-10-17-16(9-13(12)14)22-11-23-17/h7-10H,2-6,11H2,1H3/b12-7+
InChIKeyITCGUJMFPBLPLY-KPKJPENVSA-N
MW324.34 g/mol
LogP5.73
Rot. Bonds5

About (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole

(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole (PubChem CID 138690894) has the molecular formula C18H19F3O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole.

Molecular Properties

Compound Name(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole
PubChem CID138690894
Molecular FormulaC18H19F3O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole
SMILESCCCCCC/C=C1\C=C(C(F)(F)F)c2cc3c(cc21)OCO3
InChIInChI=1S/C18H19F3O2/c1-2-3-4-5-6-7-12-8-15(18(19,20)21)14-10-17-16(9-13(12)14)22-11-23-17/h7-10H,2-6,11H2,1H3/b12-7+
InChIKeyITCGUJMFPBLPLY-KPKJPENVSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole?
The IUPAC name of (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole (CID 138690894) is (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole.
What is the SMILES notation for (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole?
The canonical SMILES for (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole is CCCCCC/C=C1\C=C(C(F)(F)F)c2cc3c(cc21)OCO3.
What is the InChIKey of (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole?
The InChIKey is ITCGUJMFPBLPLY-KPKJPENVSA-N. The full InChI is InChI=1S/C18H19F3O2/c1-2-3-4-5-6-7-12-8-15(18(19,20)21)14-10-17-16(9-13(12)14)22-11-23-17/h7-10H,2-6,11H2,1H3/b12-7+.
What are the key properties of (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole?
(7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole has a molecular weight of 324.34 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-heptylidene-5-(trifluoromethyl)cyclopenta[f][1,3]benzodioxole is sourced from PubChem (CID 138690894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).