2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

C19H28O5 — CID 14916188

IUPAC2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCCC(C(=O)C1CC1)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C19H28O5/c1-6-7-13(15(20)12-8-9-12)14-16(21)18(23-10(2)3)19(17(14)22)24-11(4)5/h10-14H,6-9H2,1-5H3
InChIKeyQMSZQOUVGYWEHR-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.21
Rot. Bonds9

About 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione

2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (PubChem CID 14916188) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
PubChem CID14916188
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
SMILESCCCC(C(=O)C1CC1)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O
InChIInChI=1S/C19H28O5/c1-6-7-13(15(20)12-8-9-12)14-16(21)18(23-10(2)3)19(17(14)22)24-11(4)5/h10-14H,6-9H2,1-5H3
InChIKeyQMSZQOUVGYWEHR-UHFFFAOYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione (CID 14916188) is 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is CCCC(C(=O)C1CC1)C1C(=O)C(OC(C)C)=C(OC(C)C)C1=O.
What is the InChIKey of 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
The InChIKey is QMSZQOUVGYWEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-7-13(15(20)12-8-9-12)14-16(21)18(23-10(2)3)19(17(14)22)24-11(4)5/h10-14H,6-9H2,1-5H3.
What are the key properties of 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione?
2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione has a molecular weight of 336.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-1-oxopentan-2-yl)-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 14916188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).