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

C24H35ClOSm — CID 22286648

IUPAC3-chloro-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)OCCC2Cl)=C1C.[Sm]
InChIInChI=1S/C24H35ClO.Sm/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;
InChIKeyVSVXYRNSJBRMPG-UHFFFAOYSA-N
MW525.36 g/mol
LogP7.14
Rot. Bonds2

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

3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium (PubChem CID 22286648) has the molecular formula C24H35ClOSm and a molecular weight of 525.36 g/mol. Its IUPAC name is 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium.

Molecular Properties

Compound Name3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
PubChem CID22286648
Molecular FormulaC24H35ClOSm
Molecular Weight525.36 g/mol
Exact Mass526.16
IUPAC Name3-chloro-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)OCCC2Cl)=C1C.[Sm]
InChIInChI=1S/C24H35ClO.Sm/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;
InChIKeyVSVXYRNSJBRMPG-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The IUPAC name of 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium (CID 22286648) is 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium.
What is the SMILES notation for 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The canonical SMILES for 3-chloro-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)OCCC2Cl)=C1C.[Sm].
What is the InChIKey of 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The InChIKey is VSVXYRNSJBRMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClO.Sm/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-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium has a molecular weight of 525.36 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium is sourced from PubChem (CID 22286648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).