(6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane

C20H32F2O — CID 88878691

IUPAC(6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane
SMILESFC1(F)C#CCCC(OC2CCCCCCCCCCC2)CC1
InChIInChI=1S/C20H32F2O/c21-20(22)16-11-10-14-19(15-17-20)23-18-12-8-6-4-2-1-3-5-7-9-13-18/h18-19H,1-10,12-15,17H2
InChIKeyFKYSEZPDFKZYDI-UHFFFAOYSA-N
MW326.47 g/mol
LogP6.26
Rot. Bonds2

About (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane

(6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane (PubChem CID 88878691) has the molecular formula C20H32F2O and a molecular weight of 326.47 g/mol. Its IUPAC name is (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane.

Molecular Properties

Compound Name(6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane
PubChem CID88878691
Molecular FormulaC20H32F2O
Molecular Weight326.47 g/mol
Exact Mass326.24
IUPAC Name(6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane
SMILESFC1(F)C#CCCC(OC2CCCCCCCCCCC2)CC1
InChIInChI=1S/C20H32F2O/c21-20(22)16-11-10-14-19(15-17-20)23-18-12-8-6-4-2-1-3-5-7-9-13-18/h18-19H,1-10,12-15,17H2
InChIKeyFKYSEZPDFKZYDI-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Prop-2-ynyl-5-(5,5,5-trifluoropentyl)oxolane
CID 58478643
3,3-Difluoro-4-propan-2-yloxycyclooctyne
CID 89409624
3,3-Difluoro-6-undecan-5-yloxycyclooctyne
CID 117881089
3,3-Difluoro-5-propan-2-yloxycyclooctyne
CID 134554886
1-(1,1,1-Trifluorohexan-2-yloxy)hexadecane
CID 139934890
4-Butoxy-1,1,1-trifluorotridecane
CID 150478729
17-Ethoxy-1,1,1-trifluoroheptadec-2-yne
CID 156096369
1,1,1-Trifluoro-16-propoxyhexadec-2-yne
CID 156096459
20-Ethoxy-1,1,1,17,17-pentafluoroicos-2-yne
CID 162744232
8-[(2R)-1,1,1-trifluoropropan-2-yl]oxypentadecane
CID 169573630
1,1,1-Trifluoro-17-(2-propan-2-yloxyethoxy)heptadec-2-yne
CID 170688830
17,17-Difluoro-20-propan-2-yloxyicos-1-yne
CID 170688854

Frequently Asked Questions

What is the IUPAC name of (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane?
The IUPAC name of (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane (CID 88878691) is (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane.
What is the SMILES notation for (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane?
The canonical SMILES for (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane is FC1(F)C#CCCC(OC2CCCCCCCCCCC2)CC1.
What is the InChIKey of (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane?
The InChIKey is FKYSEZPDFKZYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2O/c21-20(22)16-11-10-14-19(15-17-20)23-18-12-8-6-4-2-1-3-5-7-9-13-18/h18-19H,1-10,12-15,17H2.
What are the key properties of (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane?
(6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane has a molecular weight of 326.47 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluorocyclooct-4-yn-1-yl)oxycyclododecane is sourced from PubChem (CID 88878691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).