2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium

C28H44OSm — CID 87933255

IUPAC2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C(C)C)C(C)=C(C)C3(C)C)CCCO2)=C1C(C)C.[Sm]
InChIInChI=1S/C28H44O.Sm/c1-16(2)22-18(5)20(7)26(9,10)24(22)28(14-13-15-29-28)25-23(17(3)4)19(6)21(8)27(25,11)12;/h16-17H,13-15H2,1-12H3;
InChIKeyPPNCWUZMNXDTNK-UHFFFAOYSA-N
MW547.02 g/mol
LogP8.19
Rot. Bonds4

About 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium

2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium (PubChem CID 87933255) has the molecular formula C28H44OSm and a molecular weight of 547.02 g/mol. Its IUPAC name is 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium.

Molecular Properties

Compound Name2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium
PubChem CID87933255
Molecular FormulaC28H44OSm
Molecular Weight547.02 g/mol
Exact Mass548.26
IUPAC Name2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C(C)C)C(C)=C(C)C3(C)C)CCCO2)=C1C(C)C.[Sm]
InChIInChI=1S/C28H44O.Sm/c1-16(2)22-18(5)20(7)26(9,10)24(22)28(14-13-15-29-28)25-23(17(3)4)19(6)21(8)27(25,11)12;/h16-17H,13-15H2,1-12H3;
InChIKeyPPNCWUZMNXDTNK-UHFFFAOYSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The IUPAC name of 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium (CID 87933255) is 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium.
What is the SMILES notation for 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The canonical SMILES for 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium is CC1=C(C)C(C)(C)C(C2(C3=C(C(C)C)C(C)=C(C)C3(C)C)CCCO2)=C1C(C)C.[Sm].
What is the InChIKey of 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The InChIKey is PPNCWUZMNXDTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O.Sm/c1-16(2)22-18(5)20(7)26(9,10)24(22)28(14-13-15-29-28)25-23(17(3)4)19(6)21(8)27(25,11)12;/h16-17H,13-15H2,1-12H3;.
What are the key properties of 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium has a molecular weight of 547.02 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium is sourced from PubChem (CID 87933255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).