(2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate

C20H36O4 — CID 71199517

IUPAC(2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate
SMILESCCCCC(C)C(C)(CC(C)(C)CCC)C(=O)OC1CCOC1=O
InChIInChI=1S/C20H36O4/c1-7-9-10-15(3)20(6,14-19(4,5)12-8-2)18(22)24-16-11-13-23-17(16)21/h15-16H,7-14H2,1-6H3
InChIKeyWBKWTXDEMODXOC-UHFFFAOYSA-N
MW340.50 g/mol
LogP4.89
Rot. Bonds10

About (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate

(2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate (PubChem CID 71199517) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate
PubChem CID71199517
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate
SMILESCCCCC(C)C(C)(CC(C)(C)CCC)C(=O)OC1CCOC1=O
InChIInChI=1S/C20H36O4/c1-7-9-10-15(3)20(6,14-19(4,5)12-8-2)18(22)24-16-11-13-23-17(16)21/h15-16H,7-14H2,1-6H3
InChIKeyWBKWTXDEMODXOC-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate (CID 71199517) is (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate is CCCCC(C)C(C)(CC(C)(C)CCC)C(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate?
The InChIKey is WBKWTXDEMODXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-7-9-10-15(3)20(6,14-19(4,5)12-8-2)18(22)24-16-11-13-23-17(16)21/h15-16H,7-14H2,1-6H3.
What are the key properties of (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate?
(2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate has a molecular weight of 340.50 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-hexan-2-yl-2,4,4-trimethylheptanoate is sourced from PubChem (CID 71199517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).