4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid

C28H32O4 — CID 68612938

IUPAC4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(C(=O)OC1(C2CCCC2)CCCC1)C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C28H32O4/c29-25(30)18-24(27(31)32-28(15-7-8-16-28)21-11-3-4-12-21)26-22-13-5-1-9-19(22)17-20-10-2-6-14-23(20)26/h1-2,5-6,9-10,13-14,21,24,26H,3-4,7-8,11-12,15-18H2,(H,29,30)
InChIKeyVJFFINPXGMXFSZ-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.86
Rot. Bonds6

About 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid

4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid (PubChem CID 68612938) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid
PubChem CID68612938
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid
SMILESO=C(O)CC(C(=O)OC1(C2CCCC2)CCCC1)C1c2ccccc2Cc2ccccc21
InChIInChI=1S/C28H32O4/c29-25(30)18-24(27(31)32-28(15-7-8-16-28)21-11-3-4-12-21)26-22-13-5-1-9-19(22)17-20-10-2-6-14-23(20)26/h1-2,5-6,9-10,13-14,21,24,26H,3-4,7-8,11-12,15-18H2,(H,29,30)
InChIKeyVJFFINPXGMXFSZ-UHFFFAOYSA-N
XLogP5.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid (CID 68612938) is 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid is O=C(O)CC(C(=O)OC1(C2CCCC2)CCCC1)C1c2ccccc2Cc2ccccc21.
What is the InChIKey of 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid?
The InChIKey is VJFFINPXGMXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4/c29-25(30)18-24(27(31)32-28(15-7-8-16-28)21-11-3-4-12-21)26-22-13-5-1-9-19(22)17-20-10-2-6-14-23(20)26/h1-2,5-6,9-10,13-14,21,24,26H,3-4,7-8,11-12,15-18H2,(H,29,30).
What are the key properties of 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid?
4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid has a molecular weight of 432.56 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentylcyclopentyl)oxy-3-(9,10-dihydroanthracen-9-yl)-4-oxobutanoic acid is sourced from PubChem (CID 68612938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).