dimethyl 2-(1-phenylethyl)butanedioate

C14H18O4 — CID 53348868

IUPACdimethyl 2-(1-phenylethyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)c1ccccc1
InChIInChI=1S/C14H18O4/c1-10(11-7-5-4-6-8-11)12(14(16)18-3)9-13(15)17-2/h4-8,10,12H,9H2,1-3H3
InChIKeyCEYPZKDWEJSXSG-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.14
Rot. Bonds5

About dimethyl 2-(1-phenylethyl)butanedioate

dimethyl 2-(1-phenylethyl)butanedioate (PubChem CID 53348868) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is dimethyl 2-(1-phenylethyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-phenylethyl)butanedioate
PubChem CID53348868
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namedimethyl 2-(1-phenylethyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C(C)c1ccccc1
InChIInChI=1S/C14H18O4/c1-10(11-7-5-4-6-8-11)12(14(16)18-3)9-13(15)17-2/h4-8,10,12H,9H2,1-3H3
InChIKeyCEYPZKDWEJSXSG-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
methyl 2-chloro-3-phenylbutanoate
CID 62225465
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-phenylethyl)butanedioate?
The IUPAC name of dimethyl 2-(1-phenylethyl)butanedioate (CID 53348868) is dimethyl 2-(1-phenylethyl)butanedioate.
What is the SMILES notation for dimethyl 2-(1-phenylethyl)butanedioate?
The canonical SMILES for dimethyl 2-(1-phenylethyl)butanedioate is COC(=O)CC(C(=O)OC)C(C)c1ccccc1.
What is the InChIKey of dimethyl 2-(1-phenylethyl)butanedioate?
The InChIKey is CEYPZKDWEJSXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(11-7-5-4-6-8-11)12(14(16)18-3)9-13(15)17-2/h4-8,10,12H,9H2,1-3H3.
What are the key properties of dimethyl 2-(1-phenylethyl)butanedioate?
dimethyl 2-(1-phenylethyl)butanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-phenylethyl)butanedioate is sourced from PubChem (CID 53348868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).