2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane

C24H28F12 — CID 163916433

IUPAC2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane
SMILESFC(F)(F)/C1=C/C(C(F)(F)F)CCC(C(F)(F)F)CC(C2CC2)C(C(F)(F)F)C(C2CC23CCC3)C1
InChIInChI=1S/C24H28F12/c25-21(26,27)13-4-5-14(22(28,29)30)9-16(12-2-3-12)19(24(34,35)36)17(10-15(8-13)23(31,32)33)18-11-20(18)6-1-7-20/h8,12-14,16-19H,1-7,9-11H2/b15-8+
InChIKeyQWQSWWOVNVIATD-OVCLIPMQSA-N
MW544.46 g/mol
LogP9.42
Rot. Bonds2

About 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane

2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane (PubChem CID 163916433) has the molecular formula C24H28F12 and a molecular weight of 544.46 g/mol. Its IUPAC name is 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane.

Molecular Properties

Compound Name2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane
PubChem CID163916433
Molecular FormulaC24H28F12
Molecular Weight544.46 g/mol
Exact Mass544.20
IUPAC Name2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane
SMILESFC(F)(F)/C1=C/C(C(F)(F)F)CCC(C(F)(F)F)CC(C2CC2)C(C(F)(F)F)C(C2CC23CCC3)C1
InChIInChI=1S/C24H28F12/c25-21(26,27)13-4-5-14(22(28,29)30)9-16(12-2-3-12)19(24(34,35)36)17(10-15(8-13)23(31,32)33)18-11-20(18)6-1-7-20/h8,12-14,16-19H,1-7,9-11H2/b15-8+
InChIKeyQWQSWWOVNVIATD-OVCLIPMQSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane?
The IUPAC name of 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane (CID 163916433) is 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane.
What is the SMILES notation for 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane?
The canonical SMILES for 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane is FC(F)(F)/C1=C/C(C(F)(F)F)CCC(C(F)(F)F)CC(C2CC2)C(C(F)(F)F)C(C2CC23CCC3)C1.
What is the InChIKey of 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane?
The InChIKey is QWQSWWOVNVIATD-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H28F12/c25-21(26,27)13-4-5-14(22(28,29)30)9-16(12-2-3-12)19(24(34,35)36)17(10-15(8-13)23(31,32)33)18-11-20(18)6-1-7-20/h8,12-14,16-19H,1-7,9-11H2/b15-8+.
What are the key properties of 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane?
2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane has a molecular weight of 544.46 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-10-cyclopropyl-3,5,8,11-tetrakis(trifluoromethyl)cycloundec-3-en-1-yl]spiro[2.3]hexane is sourced from PubChem (CID 163916433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).