1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one

C23H34O — CID 54296872

IUPAC1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one
SMILESCCC=CC(=O)C1CCCC2=CC3=CC(C)(C)CCC3C(C)(C)C21
InChIInChI=1S/C23H34O/c1-6-7-11-20(24)18-10-8-9-16-14-17-15-22(2,3)13-12-19(17)23(4,5)21(16)18/h7,11,14-15,18-19,21H,6,8-10,12-13H2,1-5H3
InChIKeySBJSOUZVCQJVFR-UHFFFAOYSA-N
MW326.52 g/mol
LogP6.27
Rot. Bonds3

About 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one

1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one (PubChem CID 54296872) has the molecular formula C23H34O and a molecular weight of 326.52 g/mol. Its IUPAC name is 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one
PubChem CID54296872
Molecular FormulaC23H34O
Molecular Weight326.52 g/mol
Exact Mass326.26
IUPAC Name1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one
SMILESCCC=CC(=O)C1CCCC2=CC3=CC(C)(C)CCC3C(C)(C)C21
InChIInChI=1S/C23H34O/c1-6-7-11-20(24)18-10-8-9-16-14-17-15-22(2,3)13-12-19(17)23(4,5)21(16)18/h7,11,14-15,18-19,21H,6,8-10,12-13H2,1-5H3
InChIKeySBJSOUZVCQJVFR-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.52
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one?
The IUPAC name of 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one (CID 54296872) is 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one.
What is the SMILES notation for 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one?
The canonical SMILES for 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one is CCC=CC(=O)C1CCCC2=CC3=CC(C)(C)CCC3C(C)(C)C21.
What is the InChIKey of 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one?
The InChIKey is SBJSOUZVCQJVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O/c1-6-7-11-20(24)18-10-8-9-16-14-17-15-22(2,3)13-12-19(17)23(4,5)21(16)18/h7,11,14-15,18-19,21H,6,8-10,12-13H2,1-5H3.
What are the key properties of 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one?
1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one has a molecular weight of 326.52 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,9,9-tetramethyl-1,2,3,4,7,8,8a,9a-octahydroanthracen-1-yl)pent-2-en-1-one is sourced from PubChem (CID 54296872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).