(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone

C20H22O — CID 122581565

IUPAC(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
SMILESCC1=C(C)CC2(C(=O)c3ccccc3)C3C=CC(C3)C2C1
InChIInChI=1S/C20H22O/c1-13-10-18-16-8-9-17(11-16)20(18,12-14(13)2)19(21)15-6-4-3-5-7-15/h3-9,16-18H,10-12H2,1-2H3
InChIKeyFHFKBAYKSZNEGD-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.81
Rot. Bonds2

About (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone

(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone (PubChem CID 122581565) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone.

Molecular Properties

Compound Name(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
PubChem CID122581565
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone
SMILESCC1=C(C)CC2(C(=O)c3ccccc3)C3C=CC(C3)C2C1
InChIInChI=1S/C20H22O/c1-13-10-18-16-8-9-17(11-16)20(18,12-14(13)2)19(21)15-6-4-3-5-7-15/h3-9,16-18H,10-12H2,1-2H3
InChIKeyFHFKBAYKSZNEGD-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone?
The IUPAC name of (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone (CID 122581565) is (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone.
What is the SMILES notation for (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone?
The canonical SMILES for (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone is CC1=C(C)CC2(C(=O)c3ccccc3)C3C=CC(C3)C2C1.
What is the InChIKey of (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone?
The InChIKey is FHFKBAYKSZNEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-13-10-18-16-8-9-17(11-16)20(18,12-14(13)2)19(21)15-6-4-3-5-7-15/h3-9,16-18H,10-12H2,1-2H3.
What are the key properties of (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone?
(4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone has a molecular weight of 278.39 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2-tricyclo[6.2.1.02,7]undeca-4,9-dienyl)-phenylmethanone is sourced from PubChem (CID 122581565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).