2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate

C15H24O3 — CID 23269896

IUPAC2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(CC(C)C=O)CC1
InChIInChI=1S/C15H24O3/c1-11(10-16)9-13-5-7-14(8-6-13)15(3,4)18-12(2)17/h5,10-11,14H,6-9H2,1-4H3
InChIKeyZJNWIGCRBLCJOZ-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate

2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate (PubChem CID 23269896) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate
PubChem CID23269896
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(CC(C)C=O)CC1
InChIInChI=1S/C15H24O3/c1-11(10-16)9-13-5-7-14(8-6-13)15(3,4)18-12(2)17/h5,10-11,14H,6-9H2,1-4H3
InChIKeyZJNWIGCRBLCJOZ-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate (CID 23269896) is 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1CC=C(CC(C)C=O)CC1.
What is the InChIKey of 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
The InChIKey is ZJNWIGCRBLCJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(10-16)9-13-5-7-14(8-6-13)15(3,4)18-12(2)17/h5,10-11,14H,6-9H2,1-4H3.
What are the key properties of 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate is sourced from PubChem (CID 23269896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).