2-ethoxycarbonylbutanoic acid;1,4-xylene

C15H22O4 — CID 175242664

IUPAC2-ethoxycarbonylbutanoic acid;1,4-xylene
SMILESCCOC(=O)C(CC)C(=O)O.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C7H12O4/c1-7-3-5-8(2)6-4-7;1-3-5(6(8)9)7(10)11-4-2/h3-6H,1-2H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyFTYDSHJKTMCEGN-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.96
Rot. Bonds4

About 2-ethoxycarbonylbutanoic acid;1,4-xylene

2-ethoxycarbonylbutanoic acid;1,4-xylene (PubChem CID 175242664) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-ethoxycarbonylbutanoic acid;1,4-xylene.

Molecular Properties

Compound Name2-ethoxycarbonylbutanoic acid;1,4-xylene
PubChem CID175242664
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-ethoxycarbonylbutanoic acid;1,4-xylene
SMILESCCOC(=O)C(CC)C(=O)O.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C7H12O4/c1-7-3-5-8(2)6-4-7;1-3-5(6(8)9)7(10)11-4-2/h3-6H,1-2H3;5H,3-4H2,1-2H3,(H,8,9)
InChIKeyFTYDSHJKTMCEGN-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-ethyl-4-methyl-3-oxo-4-phenylpentanoate
CID 55179596
diethyl 2-(iodomethyl)propanedioate
CID 71339629
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
diethyl 2-bromopropanedioate;toluene
CID 174851876
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylbutanoic acid;1,4-xylene?
The IUPAC name of 2-ethoxycarbonylbutanoic acid;1,4-xylene (CID 175242664) is 2-ethoxycarbonylbutanoic acid;1,4-xylene.
What is the SMILES notation for 2-ethoxycarbonylbutanoic acid;1,4-xylene?
The canonical SMILES for 2-ethoxycarbonylbutanoic acid;1,4-xylene is CCOC(=O)C(CC)C(=O)O.Cc1ccc(C)cc1.
What is the InChIKey of 2-ethoxycarbonylbutanoic acid;1,4-xylene?
The InChIKey is FTYDSHJKTMCEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C7H12O4/c1-7-3-5-8(2)6-4-7;1-3-5(6(8)9)7(10)11-4-2/h3-6H,1-2H3;5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-ethoxycarbonylbutanoic acid;1,4-xylene?
2-ethoxycarbonylbutanoic acid;1,4-xylene has a molecular weight of 266.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylbutanoic acid;1,4-xylene is sourced from PubChem (CID 175242664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).