1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate

C14H18O4 — CID 91703852

IUPAC1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-3-17-13(15)8-9-14(16)18-10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyDDAYJJCKPVVKHU-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.38
Rot. Bonds6

About 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate

1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate (PubChem CID 91703852) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
PubChem CID91703852
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
SMILESCCOC(=O)CCC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C14H18O4/c1-3-17-13(15)8-9-14(16)18-10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKeyDDAYJJCKPVVKHU-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-methylphenyl)butanoate
CID 10013221
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
CID 91735271
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
iodo (4-methylphenyl)methyl carbonate
CID 170151158
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
CID 10380946

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The IUPAC name of 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate (CID 91703852) is 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate is CCOC(=O)CCC(=O)OCc1ccc(C)cc1.
What is the InChIKey of 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate?
The InChIKey is DDAYJJCKPVVKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-17-13(15)8-9-14(16)18-10-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate?
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate is sourced from PubChem (CID 91703852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).