4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid

C17H22O5 — CID 67562756

IUPAC4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid
SMILESCC(Cc1ccccc1)C(=O)C(CC1(C)OCCO1)C(=O)O
InChIInChI=1S/C17H22O5/c1-12(10-13-6-4-3-5-7-13)15(18)14(16(19)20)11-17(2)21-8-9-22-17/h3-7,12,14H,8-11H2,1-2H3,(H,19,20)
InChIKeyJVTLRJDDEMORFH-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.29
Rot. Bonds7

About 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid

4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid (PubChem CID 67562756) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid
PubChem CID67562756
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid
SMILESCC(Cc1ccccc1)C(=O)C(CC1(C)OCCO1)C(=O)O
InChIInChI=1S/C17H22O5/c1-12(10-13-6-4-3-5-7-13)15(18)14(16(19)20)11-17(2)21-8-9-22-17/h3-7,12,14H,8-11H2,1-2H3,(H,19,20)
InChIKeyJVTLRJDDEMORFH-UHFFFAOYSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid?
The IUPAC name of 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid (CID 67562756) is 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid is CC(Cc1ccccc1)C(=O)C(CC1(C)OCCO1)C(=O)O.
What is the InChIKey of 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid?
The InChIKey is JVTLRJDDEMORFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-12(10-13-6-4-3-5-7-13)15(18)14(16(19)20)11-17(2)21-8-9-22-17/h3-7,12,14H,8-11H2,1-2H3,(H,19,20).
What are the key properties of 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid?
4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 67562756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).