2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione

C20H18O4 — CID 2950899

IUPAC2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione
SMILESCOc1ccc2c(c1)C(C1C(=O)CCCC1=O)c1ccccc1O2
InChIInChI=1S/C20H18O4/c1-23-12-9-10-18-14(11-12)19(13-5-2-3-8-17(13)24-18)20-15(21)6-4-7-16(20)22/h2-3,5,8-11,19-20H,4,6-7H2,1H3
InChIKeyQMVNTVIHMAHSLD-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.87
Rot. Bonds2

About 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione

2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione (PubChem CID 2950899) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione
PubChem CID2950899
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione
SMILESCOc1ccc2c(c1)C(C1C(=O)CCCC1=O)c1ccccc1O2
InChIInChI=1S/C20H18O4/c1-23-12-9-10-18-14(11-12)19(13-5-2-3-8-17(13)24-18)20-15(21)6-4-7-16(20)22/h2-3,5,8-11,19-20H,4,6-7H2,1H3
InChIKeyQMVNTVIHMAHSLD-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione (CID 2950899) is 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione is COc1ccc2c(c1)C(C1C(=O)CCCC1=O)c1ccccc1O2.
What is the InChIKey of 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione?
The InChIKey is QMVNTVIHMAHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-12-9-10-18-14(11-12)19(13-5-2-3-8-17(13)24-18)20-15(21)6-4-7-16(20)22/h2-3,5,8-11,19-20H,4,6-7H2,1H3.
What are the key properties of 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione?
2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-9H-xanthen-9-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 2950899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).