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

C24H35ClOSm — CID 87913139

IUPAC2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
SMILESCC1=C(C)C(C)(C)C(C2CCOC2(Cl)C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Sm]
InChIInChI=1S/C24H35ClO.Sm/c1-13-15(3)20(22(7,8)17(13)5)19-11-12-26-24(19,25)21-16(4)14(2)18(6)23(21,9)10;/h19H,11-12H2,1-10H3;
InChIKeyKXACQWWUBNMSLG-UHFFFAOYSA-N
MW525.36 g/mol
LogP7.34
Rot. Bonds2

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

2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium (PubChem CID 87913139) has the molecular formula C24H35ClOSm and a molecular weight of 525.36 g/mol. Its IUPAC name is 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium.

Molecular Properties

Compound Name2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
PubChem CID87913139
Molecular FormulaC24H35ClOSm
Molecular Weight525.36 g/mol
Exact Mass526.16
IUPAC Name2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
SMILESCC1=C(C)C(C)(C)C(C2CCOC2(Cl)C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Sm]
InChIInChI=1S/C24H35ClO.Sm/c1-13-15(3)20(22(7,8)17(13)5)19-11-12-26-24(19,25)21-16(4)14(2)18(6)23(21,9)10;/h19H,11-12H2,1-10H3;
InChIKeyKXACQWWUBNMSLG-UHFFFAOYSA-N
XLogP7.34
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 ≤ 57.34
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 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The IUPAC name of 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium (CID 87913139) is 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium.
What is the SMILES notation for 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The canonical SMILES for 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium is CC1=C(C)C(C)(C)C(C2CCOC2(Cl)C2=C(C)C(C)=C(C)C2(C)C)=C1C.[Sm].
What is the InChIKey of 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
The InChIKey is KXACQWWUBNMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClO.Sm/c1-13-15(3)20(22(7,8)17(13)5)19-11-12-26-24(19,25)21-16(4)14(2)18(6)23(21,9)10;/h19H,11-12H2,1-10H3;.
What are the key properties of 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium?
2-chloro-2,3-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 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium is sourced from PubChem (CID 87913139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).