dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate

C17H22O5 — CID 15889730

IUPACdimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C(CC=O)CCc1ccccc1
InChIInChI=1S/C17H22O5/c1-17(15(19)21-2,16(20)22-3)14(11-12-18)10-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyAOGRSWRERMUGCE-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.18
Rot. Bonds8

About dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate

dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate (PubChem CID 15889730) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
PubChem CID15889730
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namedimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C(CC=O)CCc1ccccc1
InChIInChI=1S/C17H22O5/c1-17(15(19)21-2,16(20)22-3)14(11-12-18)10-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3
InChIKeyAOGRSWRERMUGCE-UHFFFAOYSA-N
XLogP2.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
methyl (3S)-2,2-dichloro-3-hydroxy-5-phenylpentanoate
CID 12034293
methyl 3-anilino-2,2-dimethyl-5-phenylpentanoate
CID 100984797
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
[(3R)-1-oxo-5-phenylpentan-3-yl]carbamic acid
CID 89313681
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl 2-benzyl-4-oxobutanoate
CID 10608348
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852
2,2,3-trimethyl-5-phenylpentanoic acid
CID 66734335
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate?
The IUPAC name of dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate (CID 15889730) is dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate is COC(=O)C(C)(C(=O)OC)C(CC=O)CCc1ccccc1.
What is the InChIKey of dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate?
The InChIKey is AOGRSWRERMUGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-17(15(19)21-2,16(20)22-3)14(11-12-18)10-9-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3.
What are the key properties of dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate?
dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate has a molecular weight of 306.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate is sourced from PubChem (CID 15889730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).