(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

C13H16O4 — CID 134972252

IUPAC(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C13H16O4/c1-9(2)3-5-13-6-4-10(14)7-11(13)16-8-12(15)17-13/h4,6-7,9H,3,5,8H2,1-2H3/t13-/m0/s1
InChIKeyWUNVLKYAXXZUPW-ZDUSSCGKSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds3

About (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione

(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (PubChem CID 134972252) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.

Molecular Properties

Compound Name(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
PubChem CID134972252
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione
SMILESCC(C)CC[C@]12C=CC(=O)C=C1OCC(=O)O2
InChIInChI=1S/C13H16O4/c1-9(2)3-5-13-6-4-10(14)7-11(13)16-8-12(15)17-13/h4,6-7,9H,3,5,8H2,1-2H3/t13-/m0/s1
InChIKeyWUNVLKYAXXZUPW-ZDUSSCGKSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The IUPAC name of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione (CID 134972252) is (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione.
What is the SMILES notation for (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The canonical SMILES for (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is CC(C)CC[C@]12C=CC(=O)C=C1OCC(=O)O2.
What is the InChIKey of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
The InChIKey is WUNVLKYAXXZUPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)3-5-13-6-4-10(14)7-11(13)16-8-12(15)17-13/h4,6-7,9H,3,5,8H2,1-2H3/t13-/m0/s1.
What are the key properties of (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione?
(4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione has a molecular weight of 236.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-(3-methylbutyl)-1,4-benzodioxine-3,7-dione is sourced from PubChem (CID 134972252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).