4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one

C19H28O — CID 118477846

IUPAC4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC(C)(C)C1=C2C(=O)C3CCCC3C2=C(C(C)(C)C)C1
InChIInChI=1S/C19H28O/c1-18(2,3)13-10-14(19(4,5)6)16-15(13)11-8-7-9-12(11)17(16)20/h11-12H,7-10H2,1-6H3
InChIKeyRHQYNGBRXBBWEK-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.07
Rot. Bonds

About 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one

4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one (PubChem CID 118477846) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one.

Molecular Properties

Compound Name4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one
PubChem CID118477846
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one
SMILESCC(C)(C)C1=C2C(=O)C3CCCC3C2=C(C(C)(C)C)C1
InChIInChI=1S/C19H28O/c1-18(2,3)13-10-14(19(4,5)6)16-15(13)11-8-7-9-12(11)17(16)20/h11-12H,7-10H2,1-6H3
InChIKeyRHQYNGBRXBBWEK-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one?
The IUPAC name of 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one (CID 118477846) is 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one.
What is the SMILES notation for 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one?
The canonical SMILES for 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one is CC(C)(C)C1=C2C(=O)C3CCCC3C2=C(C(C)(C)C)C1.
What is the InChIKey of 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one?
The InChIKey is RHQYNGBRXBBWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-18(2,3)13-10-14(19(4,5)6)16-15(13)11-8-7-9-12(11)17(16)20/h11-12H,7-10H2,1-6H3.
What are the key properties of 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one?
4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one has a molecular weight of 272.43 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-1,2,3,3a,5,7a-hexahydrocyclopenta[a]pentalen-7-one is sourced from PubChem (CID 118477846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).