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

C14H22O3 — CID 23269849

IUPAC2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(CCC=O)CC1
InChIInChI=1S/C14H22O3/c1-11(16)17-14(2,3)13-8-6-12(7-9-13)5-4-10-15/h6,10,13H,4-5,7-9H2,1-3H3
InChIKeyATBCEIXUZCFKTK-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.03
Rot. Bonds5

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

2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate (PubChem CID 23269849) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate.

Molecular Properties

Compound Name2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate
PubChem CID23269849
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(CCC=O)CC1
InChIInChI=1S/C14H22O3/c1-11(16)17-14(2,3)13-8-6-12(7-9-13)5-4-10-15/h6,10,13H,4-5,7-9H2,1-3H3
InChIKeyATBCEIXUZCFKTK-UHFFFAOYSA-N
XLogP3.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.03
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-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
The IUPAC name of 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate (CID 23269849) is 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate.
What is the SMILES notation for 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
The canonical SMILES for 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate is CC(=O)OC(C)(C)C1CC=C(CCC=O)CC1.
What is the InChIKey of 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
The InChIKey is ATBCEIXUZCFKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-11(16)17-14(2,3)13-8-6-12(7-9-13)5-4-10-15/h6,10,13H,4-5,7-9H2,1-3H3.
What are the key properties of 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate?
2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate has a molecular weight of 238.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxopropyl)cyclohex-3-en-1-yl]propan-2-yl acetate is sourced from PubChem (CID 23269849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).