butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

C16H24O3 — CID 70688377

IUPACbutan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)CC
InChIInChI=1S/C16H24O3/c1-4-6-7-8-14-13(9-10-15(14)17)11-16(18)19-12(3)5-2/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3/b7-6-/t12?,13-,14+/m0/s1
InChIKeyIWDYOWMTIOHHEA-RZJOXXQUSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds7

About butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate

butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (PubChem CID 70688377) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
PubChem CID70688377
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namebutan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate
SMILESCC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)CC
InChIInChI=1S/C16H24O3/c1-4-6-7-8-14-13(9-10-15(14)17)11-16(18)19-12(3)5-2/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3/b7-6-/t12?,13-,14+/m0/s1
InChIKeyIWDYOWMTIOHHEA-RZJOXXQUSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The IUPAC name of butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate (CID 70688377) is butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
The InChIKey is IWDYOWMTIOHHEA-RZJOXXQUSA-N. The full InChI is InChI=1S/C16H24O3/c1-4-6-7-8-14-13(9-10-15(14)17)11-16(18)19-12(3)5-2/h6-7,9-10,12-14H,4-5,8,11H2,1-3H3/b7-6-/t12?,13-,14+/m0/s1.
What are the key properties of butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate?
butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate has a molecular weight of 264.37 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(1R,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 70688377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).