2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione

C18H22O2 — CID 175522173

IUPAC2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione
SMILESCCCCC1CCC2C(=O)c3ccccc3C(=O)C2C1
InChIInChI=1S/C18H22O2/c1-2-3-6-12-9-10-15-16(11-12)18(20)14-8-5-4-7-13(14)17(15)19/h4-5,7-8,12,15-16H,2-3,6,9-11H2,1H3
InChIKeyTXNLRPMQRFJEIC-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.29
Rot. Bonds3

About 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione

2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (PubChem CID 175522173) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione.

Molecular Properties

Compound Name2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione
PubChem CID175522173
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione
SMILESCCCCC1CCC2C(=O)c3ccccc3C(=O)C2C1
InChIInChI=1S/C18H22O2/c1-2-3-6-12-9-10-15-16(11-12)18(20)14-8-5-4-7-13(14)17(15)19/h4-5,7-8,12,15-16H,2-3,6,9-11H2,1H3
InChIKeyTXNLRPMQRFJEIC-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione?
The IUPAC name of 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (CID 175522173) is 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione.
What is the SMILES notation for 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione?
The canonical SMILES for 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione is CCCCC1CCC2C(=O)c3ccccc3C(=O)C2C1.
What is the InChIKey of 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione?
The InChIKey is TXNLRPMQRFJEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-6-12-9-10-15-16(11-12)18(20)14-8-5-4-7-13(14)17(15)19/h4-5,7-8,12,15-16H,2-3,6,9-11H2,1H3.
What are the key properties of 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione?
2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione has a molecular weight of 270.37 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione is sourced from PubChem (CID 175522173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).