2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C20H22O2 — CID 11033733

IUPAC2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC(C)=CCCC1=CCC2C(=O)c3ccccc3C(=O)C2C1
InChIInChI=1S/C20H22O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-10,17-18H,5,7,11-12H2,1-2H3
InChIKeyJMNCKDJXDFRJDK-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.76
Rot. Bonds3

About 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione

2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 11033733) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID11033733
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESCC(C)=CCCC1=CCC2C(=O)c3ccccc3C(=O)C2C1
InChIInChI=1S/C20H22O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-10,17-18H,5,7,11-12H2,1-2H3
InChIKeyJMNCKDJXDFRJDK-UHFFFAOYSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 11033733) is 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione is CC(C)=CCCC1=CCC2C(=O)c3ccccc3C(=O)C2C1.
What is the InChIKey of 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is JMNCKDJXDFRJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-13(2)6-5-7-14-10-11-17-18(12-14)20(22)16-9-4-3-8-15(16)19(17)21/h3-4,6,8-10,17-18H,5,7,11-12H2,1-2H3.
What are the key properties of 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 294.39 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 11033733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).