4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid

C20H26O5 — CID 57458788

IUPAC4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid
SMILESO=C(O)CCCOc1cc2c(cc1OCC1CCCCC1)CCC2=O
InChIInChI=1S/C20H26O5/c21-17-9-8-15-11-18(25-13-14-5-2-1-3-6-14)19(12-16(15)17)24-10-4-7-20(22)23/h11-12,14H,1-10,13H2,(H,22,23)
InChIKeyYQDFSZPAHHVURJ-UHFFFAOYSA-N
MW346.42 g/mol
LogP4.02
Rot. Bonds8

About 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid

4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid (PubChem CID 57458788) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid
PubChem CID57458788
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid
SMILESO=C(O)CCCOc1cc2c(cc1OCC1CCCCC1)CCC2=O
InChIInChI=1S/C20H26O5/c21-17-9-8-15-11-18(25-13-14-5-2-1-3-6-14)19(12-16(15)17)24-10-4-7-20(22)23/h11-12,14H,1-10,13H2,(H,22,23)
InChIKeyYQDFSZPAHHVURJ-UHFFFAOYSA-N
XLogP4.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid?
The IUPAC name of 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid (CID 57458788) is 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid is O=C(O)CCCOc1cc2c(cc1OCC1CCCCC1)CCC2=O.
What is the InChIKey of 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid?
The InChIKey is YQDFSZPAHHVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c21-17-9-8-15-11-18(25-13-14-5-2-1-3-6-14)19(12-16(15)17)24-10-4-7-20(22)23/h11-12,14H,1-10,13H2,(H,22,23).
What are the key properties of 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid?
4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid has a molecular weight of 346.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(cyclohexylmethoxy)-3-oxo-1,2-dihydroinden-5-yl]oxy]butanoic acid is sourced from PubChem (CID 57458788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).