(8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione

C15H18O4 — CID 91752674

IUPAC(8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione
SMILESCc1ccc(CC[C@H]2CCC(=O)OCC(=O)O2)cc1
InChIInChI=1S/C15H18O4/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)18-10-15(17)19-13/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyMJJDYPXFUCBUEY-ZDUSSCGKSA-N
MW262.31 g/mol
LogP2.18
Rot. Bonds3

About (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione

(8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione (PubChem CID 91752674) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione.

Molecular Properties

Compound Name(8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione
PubChem CID91752674
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione
SMILESCc1ccc(CC[C@H]2CCC(=O)OCC(=O)O2)cc1
InChIInChI=1S/C15H18O4/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)18-10-15(17)19-13/h2-5,13H,6-10H2,1H3/t13-/m0/s1
InChIKeyMJJDYPXFUCBUEY-ZDUSSCGKSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione?
The IUPAC name of (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione (CID 91752674) is (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione.
What is the SMILES notation for (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione?
The canonical SMILES for (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione is Cc1ccc(CC[C@H]2CCC(=O)OCC(=O)O2)cc1.
What is the InChIKey of (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione?
The InChIKey is MJJDYPXFUCBUEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18O4/c1-11-2-4-12(5-3-11)6-7-13-8-9-14(16)18-10-15(17)19-13/h2-5,13H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione?
(8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione has a molecular weight of 262.31 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[2-(4-methylphenyl)ethyl]-1,4-dioxocane-2,5-dione is sourced from PubChem (CID 91752674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).