6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one

C19H34Cl2O2Si — CID 15053013

IUPAC6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCC1CCC2C1CC(=O)C2(Cl)Cl
InChIInChI=1S/C19H34Cl2O2Si/c1-18(2,3)24(4,5)23-12-8-6-7-9-14-10-11-16-15(14)13-17(22)19(16,20)21/h14-16H,6-13H2,1-5H3
InChIKeyYHJBFHLBERIXCE-UHFFFAOYSA-N
MW393.47 g/mol
LogP6.36
Rot. Bonds7

About 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one

6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one (PubChem CID 15053013) has the molecular formula C19H34Cl2O2Si and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one.

Molecular Properties

Compound Name6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one
PubChem CID15053013
Molecular FormulaC19H34Cl2O2Si
Molecular Weight393.47 g/mol
Exact Mass392.17
IUPAC Name6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCC1CCC2C1CC(=O)C2(Cl)Cl
InChIInChI=1S/C19H34Cl2O2Si/c1-18(2,3)24(4,5)23-12-8-6-7-9-14-10-11-16-15(14)13-17(22)19(16,20)21/h14-16H,6-13H2,1-5H3
InChIKeyYHJBFHLBERIXCE-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.47
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The IUPAC name of 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one (CID 15053013) is 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one.
What is the SMILES notation for 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The canonical SMILES for 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one is CC(C)(C)[Si](C)(C)OCCCCCC1CCC2C1CC(=O)C2(Cl)Cl.
What is the InChIKey of 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
The InChIKey is YHJBFHLBERIXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34Cl2O2Si/c1-18(2,3)24(4,5)23-12-8-6-7-9-14-10-11-16-15(14)13-17(22)19(16,20)21/h14-16H,6-13H2,1-5H3.
What are the key properties of 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one?
6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one has a molecular weight of 393.47 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-3,3-dichloro-1,3a,4,5,6,6a-hexahydropentalen-2-one is sourced from PubChem (CID 15053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).