methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate

C18H24O5 — CID 67563110

IUPACmethyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate
SMILESCCC(=O)C(Cc1ccccc1)(CC1(C)OCCO1)C(=O)OC
InChIInChI=1S/C18H24O5/c1-4-15(19)18(16(20)21-3,12-14-8-6-5-7-9-14)13-17(2)22-10-11-23-17/h5-9H,4,10-13H2,1-3H3
InChIKeyRGCOUVFPDBDESR-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.52
Rot. Bonds7

About methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate

methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate (PubChem CID 67563110) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate
PubChem CID67563110
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Namemethyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate
SMILESCCC(=O)C(Cc1ccccc1)(CC1(C)OCCO1)C(=O)OC
InChIInChI=1S/C18H24O5/c1-4-15(19)18(16(20)21-3,12-14-8-6-5-7-9-14)13-17(2)22-10-11-23-17/h5-9H,4,10-13H2,1-3H3
InChIKeyRGCOUVFPDBDESR-UHFFFAOYSA-N
XLogP2.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
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 2,2-dibenzyl-3-oxobutanoate
CID 521112
Ethyl 3-oxo-5-phenylpentanoate
CID 61162
2-Benzyl-2-methyl-malonic acid diethyl ester
CID 3329123
Ethyl 1-benzyl-2-oxocycloheptane-1-carboxylate
CID 264854
Methyl 3-benzyl-2,2-dimethyl-5-oxooxolane-3-carboxylate
CID 49837732
Methyl 4-benzyl-2-oxo-1-oxaspiro[4.5]decane-4-carboxylate
CID 49837733
Ethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 219459
Fenpicoxamid metabolite (X12314005)
CID 10754927
2(3H)-Furanone, dihydro-3-acetyl-3-benzyl-5-(2-propynyloxymethyl)-
CID 35773
Alpha-benzyl-alpha-methyl-gamma-butyrolactone
CID 12869508
Diethyl 2-benzyl-3-oxobutanedioate
CID 261096
Tert-butyl 1-benzyl-2-oxocyclopentane-1-carboxylate
CID 9970579

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate?
The IUPAC name of methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate (CID 67563110) is methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate.
What is the SMILES notation for methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate?
The canonical SMILES for methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate is CCC(=O)C(Cc1ccccc1)(CC1(C)OCCO1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate?
The InChIKey is RGCOUVFPDBDESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-4-15(19)18(16(20)21-3,12-14-8-6-5-7-9-14)13-17(2)22-10-11-23-17/h5-9H,4,10-13H2,1-3H3.
What are the key properties of methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate?
methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate has a molecular weight of 320.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxopentanoate is sourced from PubChem (CID 67563110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).