ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate

C11H16O4 — CID 134857069

IUPACethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](OC(C)=O)C=C1C
InChIInChI=1S/C11H16O4/c1-4-14-11(13)10-6-9(5-7(10)2)15-8(3)12/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyALTBLYFFIXEZMZ-ZJUUUORDSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds3

About ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate

ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate (PubChem CID 134857069) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate
PubChem CID134857069
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](OC(C)=O)C=C1C
InChIInChI=1S/C11H16O4/c1-4-14-11(13)10-6-9(5-7(10)2)15-8(3)12/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1
InChIKeyALTBLYFFIXEZMZ-ZJUUUORDSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Aristolactone
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CID 155559006
Acetoxyanthecotulide
CID 11522381
Crassocolide P
CID 46930683
2-Cyclohexen-1-ol, 5-methylene-6-(1-methylethenyl)-, acetate, (1S-cis)-
CID 208438
[(1R,2E)-3,7-dimethyl-1-[(3S)-4-methylidene-5-oxooxolan-3-yl]-5-oxoocta-2,6-dienyl] acetate
CID 49799790
Lobocrassolide
CID 9975683
[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 10618397
(3aR,6E,10E,12S,15aS)-12-Acetoxy-3aalpha,4,5,8,9,12,13,15abeta-octahydro-6,10,14-trimethyl-3-methylenecyclotetradeca[b]furan-2(3H)-one
CID 21637714
[(3aR,4S,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 46930684

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate (CID 134857069) is ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate is CCOC(=O)[C@H]1C[C@H](OC(C)=O)C=C1C.
What is the InChIKey of ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate?
The InChIKey is ALTBLYFFIXEZMZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-14-11(13)10-6-9(5-7(10)2)15-8(3)12/h5,9-10H,4,6H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate?
ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S)-4-acetyloxy-2-methylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 134857069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).