ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate

C18H24O5 — CID 139793388

IUPACethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate
SMILESCCOC(=O)C(CCCC1OCCO1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H24O5/c1-2-21-18(20)15(9-6-10-17-22-11-12-23-17)16(19)13-14-7-4-3-5-8-14/h3-5,7-8,15,17H,2,6,9-13H2,1H3
InChIKeyOQXWANVQQHLKHS-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.52
Rot. Bonds9

About ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate

ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate (PubChem CID 139793388) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate
PubChem CID139793388
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Nameethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate
SMILESCCOC(=O)C(CCCC1OCCO1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H24O5/c1-2-21-18(20)15(9-6-10-17-22-11-12-23-17)16(19)13-14-7-4-3-5-8-14/h3-5,7-8,15,17H,2,6,9-13H2,1H3
InChIKeyOQXWANVQQHLKHS-UHFFFAOYSA-N
XLogP2.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780
Ethyl 3-oxo-5-phenylpentanoate
CID 61162
1,3-Diethyl 2-(2-phenylethyl)propanedioate
CID 81119
Ethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 219459
Fenpicoxamid metabolite (X12314005)
CID 10754927
Ethyl 4-(3-methylphenyl)-3-oxobutanoate
CID 20814231
2-(1,3-Dioxolan-2-yl)-1-phenylethanone
CID 299840
Ethyl 2-acetyl-3-phenylbutanoate
CID 11128235
Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-4-(2-iodophenyl)butanoate
CID 395124
[(2R,3S,4R)-4-benzoyl-3,4-dimethyl-5-oxooxolan-2-yl] acetate
CID 44377931

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate?
The IUPAC name of ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate (CID 139793388) is ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate.
What is the SMILES notation for ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate?
The canonical SMILES for ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate is CCOC(=O)C(CCCC1OCCO1)C(=O)Cc1ccccc1.
What is the InChIKey of ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate?
The InChIKey is OQXWANVQQHLKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-2-21-18(20)15(9-6-10-17-22-11-12-23-17)16(19)13-14-7-4-3-5-8-14/h3-5,7-8,15,17H,2,6,9-13H2,1H3.
What are the key properties of ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate?
ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate has a molecular weight of 320.39 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-dioxolan-2-yl)-2-(2-phenylacetyl)pentanoate is sourced from PubChem (CID 139793388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).