3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate

C13H18O3 — CID 67376148

IUPAC3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(CC)OC(=O)C1=CCC(=O)C=C1
InChIInChI=1S/C13H18O3/c1-4-13(3,5-2)16-12(15)10-6-8-11(14)9-7-10/h6-8H,4-5,9H2,1-3H3
InChIKeyYJIUOIIEZVONQV-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.56
Rot. Bonds4

About 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate

3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 67376148) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Name3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID67376148
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCCC(C)(CC)OC(=O)C1=CCC(=O)C=C1
InChIInChI=1S/C13H18O3/c1-4-13(3,5-2)16-12(15)10-6-8-11(14)9-7-10/h6-8H,4-5,9H2,1-3H3
InChIKeyYJIUOIIEZVONQV-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate (CID 67376148) is 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate is CCC(C)(CC)OC(=O)C1=CCC(=O)C=C1.
What is the InChIKey of 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is YJIUOIIEZVONQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-13(3,5-2)16-12(15)10-6-8-11(14)9-7-10/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate?
3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 4-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 67376148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).