2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]

C12H19FO2 — CID 158342691

IUPAC2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]
SMILESCCC1(F)CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C12H19FO2/c1-2-11(13)5-9-7-12(8-10(9)6-11)14-3-4-15-12/h9-10H,2-8H2,1H3
InChIKeyIOAXFZZAFZYZMH-UHFFFAOYSA-N
MW214.28 g/mol
LogP2.67
Rot. Bonds1

About 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]

2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane] (PubChem CID 158342691) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane].

Molecular Properties

Compound Name2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]
PubChem CID158342691
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]
SMILESCCC1(F)CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C12H19FO2/c1-2-11(13)5-9-7-12(8-10(9)6-11)14-3-4-15-12/h9-10H,2-8H2,1H3
InChIKeyIOAXFZZAFZYZMH-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]?
The IUPAC name of 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane] (CID 158342691) is 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane].
What is the SMILES notation for 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]?
The canonical SMILES for 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane] is CCC1(F)CC2CC3(CC2C1)OCCO3.
What is the InChIKey of 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]?
The InChIKey is IOAXFZZAFZYZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-2-11(13)5-9-7-12(8-10(9)6-11)14-3-4-15-12/h9-10H,2-8H2,1H3.
What are the key properties of 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]?
2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane] has a molecular weight of 214.28 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane] is sourced from PubChem (CID 158342691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).