4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione

C15H22O4 — CID 10355570

IUPAC4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione
SMILESCCCC(C(C)=O)C1C(=O)C(C)=C(OC(C)C)C1=O
InChIInChI=1S/C15H22O4/c1-6-7-11(10(5)16)12-13(17)9(4)15(14(12)18)19-8(2)3/h8,11-12H,6-7H2,1-5H3
InChIKeyNKXFLKYFBJWYNR-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.46
Rot. Bonds6

About 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione

4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione (PubChem CID 10355570) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione
PubChem CID10355570
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione
SMILESCCCC(C(C)=O)C1C(=O)C(C)=C(OC(C)C)C1=O
InChIInChI=1S/C15H22O4/c1-6-7-11(10(5)16)12-13(17)9(4)15(14(12)18)19-8(2)3/h8,11-12H,6-7H2,1-5H3
InChIKeyNKXFLKYFBJWYNR-UHFFFAOYSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione?
The IUPAC name of 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione (CID 10355570) is 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione is CCCC(C(C)=O)C1C(=O)C(C)=C(OC(C)C)C1=O.
What is the InChIKey of 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione?
The InChIKey is NKXFLKYFBJWYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-7-11(10(5)16)12-13(17)9(4)15(14(12)18)19-8(2)3/h8,11-12H,6-7H2,1-5H3.
What are the key properties of 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione?
4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione has a molecular weight of 266.34 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxohexan-3-yl)-5-propan-2-yloxycyclopent-4-ene-1,3-dione is sourced from PubChem (CID 10355570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).