(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate

C23H40O4 — CID 21351438

IUPAC(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate
SMILESCCC1CC(CC(C)(O)CC(=O)OC2(C3CCCC3)CCCC2)C(CC)O1
InChIInChI=1S/C23H40O4/c1-4-19-14-17(20(5-2)26-19)15-22(3,25)16-21(24)27-23(12-8-9-13-23)18-10-6-7-11-18/h17-20,25H,4-16H2,1-3H3
InChIKeyZZLYDBOHRQQBFO-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.16
Rot. Bonds8

About (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate

(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate (PubChem CID 21351438) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate
PubChem CID21351438
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate
SMILESCCC1CC(CC(C)(O)CC(=O)OC2(C3CCCC3)CCCC2)C(CC)O1
InChIInChI=1S/C23H40O4/c1-4-19-14-17(20(5-2)26-19)15-22(3,25)16-21(24)27-23(12-8-9-13-23)18-10-6-7-11-18/h17-20,25H,4-16H2,1-3H3
InChIKeyZZLYDBOHRQQBFO-UHFFFAOYSA-N
XLogP5.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate?
The IUPAC name of (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate (CID 21351438) is (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate?
The canonical SMILES for (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate is CCC1CC(CC(C)(O)CC(=O)OC2(C3CCCC3)CCCC2)C(CC)O1.
What is the InChIKey of (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate?
The InChIKey is ZZLYDBOHRQQBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-19-14-17(20(5-2)26-19)15-22(3,25)16-21(24)27-23(12-8-9-13-23)18-10-6-7-11-18/h17-20,25H,4-16H2,1-3H3.
What are the key properties of (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate?
(1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate has a molecular weight of 380.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopentylcyclopentyl) 4-(2,5-diethyloxolan-3-yl)-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 21351438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).