4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C24H34O — CID 15535454

IUPAC4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C2C3CC4CC(C3)CC2C4)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C24H34O/c1-23(2,3)19-12-18(13-20(22(19)25)24(4,5)6)21-16-8-14-7-15(10-16)11-17(21)9-14/h12-17H,7-11H2,1-6H3
InChIKeyJVQJHDNAHNJATL-UHFFFAOYSA-N
MW338.54 g/mol
LogP6.27
Rot. Bonds

About 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 15535454) has the molecular formula C24H34O and a molecular weight of 338.54 g/mol. Its IUPAC name is 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID15535454
Molecular FormulaC24H34O
Molecular Weight338.54 g/mol
Exact Mass338.26
IUPAC Name4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C2C3CC4CC(C3)CC2C4)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C24H34O/c1-23(2,3)19-12-18(13-20(22(19)25)24(4,5)6)21-16-8-14-7-15(10-16)11-17(21)9-14/h12-17H,7-11H2,1-6H3
InChIKeyJVQJHDNAHNJATL-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 15535454) is 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C2C3CC4CC(C3)CC2C4)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is JVQJHDNAHNJATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O/c1-23(2,3)19-12-18(13-20(22(19)25)24(4,5)6)21-16-8-14-7-15(10-16)11-17(21)9-14/h12-17H,7-11H2,1-6H3.
What are the key properties of 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 338.54 g/mol, XLogP of 6.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15535454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).