4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid

C20H18O5 — CID 162656480

IUPAC4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc3oc4ccccc4c(=O)c3c2)CC1
InChIInChI=1S/C20H18O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-4,9-13H,5-8H2,(H,22,23)
InChIKeyNEAPRUOOAMACBC-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.97
Rot. Bonds3

About 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid

4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid (PubChem CID 162656480) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid
PubChem CID162656480
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Oc2ccc3oc4ccccc4c(=O)c3c2)CC1
InChIInChI=1S/C20H18O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-4,9-13H,5-8H2,(H,22,23)
InChIKeyNEAPRUOOAMACBC-UHFFFAOYSA-N
XLogP3.97
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid (CID 162656480) is 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(Oc2ccc3oc4ccccc4c(=O)c3c2)CC1.
What is the InChIKey of 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid?
The InChIKey is NEAPRUOOAMACBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-4,9-13H,5-8H2,(H,22,23).
What are the key properties of 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid?
4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid has a molecular weight of 338.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-oxoxanthen-2-yl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162656480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).