1-O-ethyl 4-O-(3-methylphenyl) butanedioate

C13H16O4 — CID 91702415

IUPAC1-O-ethyl 4-O-(3-methylphenyl) butanedioate
SMILESCCOC(=O)CCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C13H16O4/c1-3-16-12(14)7-8-13(15)17-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyIPVVWBUVAVBYNL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.24
Rot. Bonds5

About 1-O-ethyl 4-O-(3-methylphenyl) butanedioate

1-O-ethyl 4-O-(3-methylphenyl) butanedioate (PubChem CID 91702415) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(3-methylphenyl) butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(3-methylphenyl) butanedioate
PubChem CID91702415
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name1-O-ethyl 4-O-(3-methylphenyl) butanedioate
SMILESCCOC(=O)CCC(=O)Oc1cccc(C)c1
InChIInChI=1S/C13H16O4/c1-3-16-12(14)7-8-13(15)17-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
InChIKeyIPVVWBUVAVBYNL-UHFFFAOYSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl) 3-aminopropanoate
CID 82111471
bis(3-methylphenyl) pentanedioate
CID 70246036
1-O-hexyl 4-O-(3-methylphenyl) butanedioate
CID 91702060
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
5-O-(3-methylphenyl) 1-O-tridecyl pentanedioate
CID 91707177
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
(3-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886604
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(3-methylphenyl) 11-bromoundecanoate
CID 15852167
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
CID 139655795

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(3-methylphenyl) butanedioate?
The IUPAC name of 1-O-ethyl 4-O-(3-methylphenyl) butanedioate (CID 91702415) is 1-O-ethyl 4-O-(3-methylphenyl) butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(3-methylphenyl) butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-(3-methylphenyl) butanedioate is CCOC(=O)CCC(=O)Oc1cccc(C)c1.
What is the InChIKey of 1-O-ethyl 4-O-(3-methylphenyl) butanedioate?
The InChIKey is IPVVWBUVAVBYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(14)7-8-13(15)17-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-O-ethyl 4-O-(3-methylphenyl) butanedioate?
1-O-ethyl 4-O-(3-methylphenyl) butanedioate has a molecular weight of 236.27 g/mol, XLogP of 2.24, 5 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-(3-methylphenyl) butanedioate is sourced from PubChem (CID 91702415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).