1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone

C20H24O2 — CID 56615702

IUPAC1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone
SMILESCC(=O)C1=CC2C(=C(C)C)C1C1=C(C(C)=O)CC=C1C2(C)C
InChIInChI=1S/C20H24O2/c1-10(2)17-16-9-14(12(4)22)19(17)18-13(11(3)21)7-8-15(18)20(16,5)6/h8-9,16,19H,7H2,1-6H3
InChIKeyXDGYRRQYXAGXHX-UHFFFAOYSA-N
MW296.41 g/mol
LogP4.34
Rot. Bonds2

About 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone

1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone (PubChem CID 56615702) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone.

Molecular Properties

Compound Name1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone
PubChem CID56615702
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone
SMILESCC(=O)C1=CC2C(=C(C)C)C1C1=C(C(C)=O)CC=C1C2(C)C
InChIInChI=1S/C20H24O2/c1-10(2)17-16-9-14(12(4)22)19(17)18-13(11(3)21)7-8-15(18)20(16,5)6/h8-9,16,19H,7H2,1-6H3
InChIKeyXDGYRRQYXAGXHX-UHFFFAOYSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone?
The IUPAC name of 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone (CID 56615702) is 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone.
What is the SMILES notation for 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone?
The canonical SMILES for 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone is CC(=O)C1=CC2C(=C(C)C)C1C1=C(C(C)=O)CC=C1C2(C)C.
What is the InChIKey of 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone?
The InChIKey is XDGYRRQYXAGXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-10(2)17-16-9-14(12(4)22)19(17)18-13(11(3)21)7-8-15(18)20(16,5)6/h8-9,16,19H,7H2,1-6H3.
What are the key properties of 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone?
1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone has a molecular weight of 296.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-acetyl-7,7-dimethyl-11-propan-2-ylidene-3-tricyclo[6.2.1.02,6]undeca-2,5,9-trienyl)ethanone is sourced from PubChem (CID 56615702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).