2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate

C15H24O4 — CID 11032867

IUPAC2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate
SMILESCC(C)COC(=O)C1CC(=O)C=C(OCC(C)C)C1
InChIInChI=1S/C15H24O4/c1-10(2)8-18-14-6-12(5-13(16)7-14)15(17)19-9-11(3)4/h7,10-12H,5-6,8-9H2,1-4H3
InChIKeyVFVCRWFEAOSHRT-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds6

About 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate

2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate (PubChem CID 11032867) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate
PubChem CID11032867
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate
SMILESCC(C)COC(=O)C1CC(=O)C=C(OCC(C)C)C1
InChIInChI=1S/C15H24O4/c1-10(2)8-18-14-6-12(5-13(16)7-14)15(17)19-9-11(3)4/h7,10-12H,5-6,8-9H2,1-4H3
InChIKeyVFVCRWFEAOSHRT-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate (CID 11032867) is 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate is CC(C)COC(=O)C1CC(=O)C=C(OCC(C)C)C1.
What is the InChIKey of 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is VFVCRWFEAOSHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-10(2)8-18-14-6-12(5-13(16)7-14)15(17)19-9-11(3)4/h7,10-12H,5-6,8-9H2,1-4H3.
What are the key properties of 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate?
2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(2-methylpropoxy)-5-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11032867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).