3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane

C24H35IO — CID 22286651

IUPAC3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2I)=C1C
InChIInChI=1S/C24H35IO/c1-13-15(3)20(22(7,8)17(13)5)24(19(25)11-12-26-24)21-16(4)14(2)18(6)23(21,9)10/h19H,11-12H2,1-10H3
InChIKeyIAOMDEIJSGWBSC-UHFFFAOYSA-N
MW466.45 g/mol
LogP7.33
Rot. Bonds2

About 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane

3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane (PubChem CID 22286651) has the molecular formula C24H35IO and a molecular weight of 466.45 g/mol. Its IUPAC name is 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane.

Molecular Properties

Compound Name3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
PubChem CID22286651
Molecular FormulaC24H35IO
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC Name3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2I)=C1C
InChIInChI=1S/C24H35IO/c1-13-15(3)20(22(7,8)17(13)5)24(19(25)11-12-26-24)21-16(4)14(2)18(6)23(21,9)10/h19H,11-12H2,1-10H3
InChIKeyIAOMDEIJSGWBSC-UHFFFAOYSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane?
The IUPAC name of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane (CID 22286651) is 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane.
What is the SMILES notation for 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane?
The canonical SMILES for 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane is CC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2I)=C1C.
What is the InChIKey of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane?
The InChIKey is IAOMDEIJSGWBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35IO/c1-13-15(3)20(22(7,8)17(13)5)24(19(25)11-12-26-24)21-16(4)14(2)18(6)23(21,9)10/h19H,11-12H2,1-10H3.
What are the key properties of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane?
3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane has a molecular weight of 466.45 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane is sourced from PubChem (CID 22286651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).