dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate

C15H22O5 — CID 102388463

IUPACdipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
SMILESCC1=CC(=O)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1
InChIInChI=1S/C15H22O5/c1-9(2)19-13(17)15(14(18)20-10(3)4)7-11(5)6-12(16)8-15/h6,9-10H,7-8H2,1-5H3
InChIKeyGNKDNNQJWOEKAW-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.19
Rot. Bonds4

About dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate

dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate (PubChem CID 102388463) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
PubChem CID102388463
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namedipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate
SMILESCC1=CC(=O)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1
InChIInChI=1S/C15H22O5/c1-9(2)19-13(17)15(14(18)20-10(3)4)7-11(5)6-12(16)8-15/h6,9-10H,7-8H2,1-5H3
InChIKeyGNKDNNQJWOEKAW-UHFFFAOYSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.19
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 dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate (CID 102388463) is dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate is CC1=CC(=O)CC(C(=O)OC(C)C)(C(=O)OC(C)C)C1.
What is the InChIKey of dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is GNKDNNQJWOEKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-9(2)19-13(17)15(14(18)20-10(3)4)7-11(5)6-12(16)8-15/h6,9-10H,7-8H2,1-5H3.
What are the key properties of dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate?
dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 282.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 3-methyl-5-oxocyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 102388463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).