ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate

C15H18O4 — CID 68692029

IUPACethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
SMILESCCOC(=O)CC(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C15H18O4/c1-2-18-15(16)9-13(14-10-17-11-19-14)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyMFXLQHWMVSNERD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.64
Rot. Bonds6

About ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate

ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate (PubChem CID 68692029) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
PubChem CID68692029
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
SMILESCCOC(=O)CC(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C15H18O4/c1-2-18-15(16)9-13(14-10-17-11-19-14)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyMFXLQHWMVSNERD-UHFFFAOYSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate?
The IUPAC name of ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate (CID 68692029) is ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate.
What is the SMILES notation for ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate?
The canonical SMILES for ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate is CCOC(=O)CC(Cc1ccccc1)C1=COCO1.
What is the InChIKey of ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate?
The InChIKey is MFXLQHWMVSNERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-18-15(16)9-13(14-10-17-11-19-14)8-12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate?
ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate has a molecular weight of 262.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate is sourced from PubChem (CID 68692029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).