(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate

C23H34O6 — CID 20675697

IUPAC(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
SMILESCCCOC(C)Oc1ccc(C(C)CC(C)(CC)C(=O)OC2CCOC2=O)cc1
InChIInChI=1S/C23H34O6/c1-6-13-26-17(4)28-19-10-8-18(9-11-19)16(3)15-23(5,7-2)22(25)29-20-12-14-27-21(20)24/h8-11,16-17,20H,6-7,12-15H2,1-5H3
InChIKeyXZFBIKNJFVOBGO-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.61
Rot. Bonds11

About (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate

(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate (PubChem CID 20675697) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
PubChem CID20675697
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate
SMILESCCCOC(C)Oc1ccc(C(C)CC(C)(CC)C(=O)OC2CCOC2=O)cc1
InChIInChI=1S/C23H34O6/c1-6-13-26-17(4)28-19-10-8-18(9-11-19)16(3)15-23(5,7-2)22(25)29-20-12-14-27-21(20)24/h8-11,16-17,20H,6-7,12-15H2,1-5H3
InChIKeyXZFBIKNJFVOBGO-UHFFFAOYSA-N
XLogP4.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate?
The IUPAC name of (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate (CID 20675697) is (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate is CCCOC(C)Oc1ccc(C(C)CC(C)(CC)C(=O)OC2CCOC2=O)cc1.
What is the InChIKey of (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate?
The InChIKey is XZFBIKNJFVOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-6-13-26-17(4)28-19-10-8-18(9-11-19)16(3)15-23(5,7-2)22(25)29-20-12-14-27-21(20)24/h8-11,16-17,20H,6-7,12-15H2,1-5H3.
What are the key properties of (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate?
(2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate has a molecular weight of 406.52 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-ethyl-2-methyl-4-[4-(1-propoxyethoxy)phenyl]pentanoate is sourced from PubChem (CID 20675697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).