3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium

C25H38OSm — CID 22286654

IUPAC3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2C)=C1C.[Sm]
InChIInChI=1S/C25H38O.Sm/c1-14-12-13-26-25(14,21-17(4)15(2)19(6)23(21,8)9)22-18(5)16(3)20(7)24(22,10)11;/h14H,12-13H2,1-11H3;
InChIKeyHYJYZWCXBSCQFX-UHFFFAOYSA-N
MW504.94 g/mol
LogP7.17
Rot. Bonds2

About 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium

3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium (PubChem CID 22286654) has the molecular formula C25H38OSm and a molecular weight of 504.94 g/mol. Its IUPAC name is 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium.

Molecular Properties

Compound Name3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
PubChem CID22286654
Molecular FormulaC25H38OSm
Molecular Weight504.94 g/mol
Exact Mass506.21
IUPAC Name3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2C)=C1C.[Sm]
InChIInChI=1S/C25H38O.Sm/c1-14-12-13-26-25(14,21-17(4)15(2)19(6)23(21,8)9)22-18(5)16(3)20(7)24(22,10)11;/h14H,12-13H2,1-11H3;
InChIKeyHYJYZWCXBSCQFX-UHFFFAOYSA-N
XLogP7.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The IUPAC name of 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium (CID 22286654) is 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium.
What is the SMILES notation for 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The canonical SMILES for 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium is CC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2C)=C1C.[Sm].
What is the InChIKey of 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The InChIKey is HYJYZWCXBSCQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O.Sm/c1-14-12-13-26-25(14,21-17(4)15(2)19(6)23(21,8)9)22-18(5)16(3)20(7)24(22,10)11;/h14H,12-13H2,1-11H3;.
What are the key properties of 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium has a molecular weight of 504.94 g/mol, XLogP of 7.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium is sourced from PubChem (CID 22286654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).