[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate

C13H20O5 — CID 101109027

IUPAC[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate
SMILESCOC1(/C=C/C(OC(C)=O)OC(C)=O)CCCC1
InChIInChI=1S/C13H20O5/c1-10(14)17-12(18-11(2)15)6-9-13(16-3)7-4-5-8-13/h6,9,12H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyNNKXKKYRUKAPAA-RMKNXTFCSA-N
MW256.30 g/mol
LogP1.95
Rot. Bonds5

About [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate

[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate (PubChem CID 101109027) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate
PubChem CID101109027
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate
SMILESCOC1(/C=C/C(OC(C)=O)OC(C)=O)CCCC1
InChIInChI=1S/C13H20O5/c1-10(14)17-12(18-11(2)15)6-9-13(16-3)7-4-5-8-13/h6,9,12H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyNNKXKKYRUKAPAA-RMKNXTFCSA-N
XLogP1.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
(Z)-3-(1-methoxycyclopentyl)-2-methylprop-2-enoic acid
CID 131413534
[1-[(E)-3-methylpent-1-enyl]cyclohexyl] acetate
CID 118541075
(1-acetyloxy-3-silylprop-2-enyl) acetate
CID 154089356
(1-acetyloxy-4-oxopent-2-enyl) acetate
CID 173409185
1-(1-methylcyclohexyl)ethyl acetate
CID 140967924
[(E)-1-acetyloxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 101109016
[(1E,3E)-4-(1-methoxycyclohexyl)buta-1,3-dienyl]-trimethylsilane
CID 176729582
[(E)-1,4-dimethoxybut-2-enyl] acetate
CID 91828201
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
1-(1-methoxycycloheptyl)ethanone
CID 83225564
(1-hydroxycyclooctyl) acetate
CID 91039609

Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate (CID 101109027) is [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate is COC1(/C=C/C(OC(C)=O)OC(C)=O)CCCC1.
What is the InChIKey of [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate?
The InChIKey is NNKXKKYRUKAPAA-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H20O5/c1-10(14)17-12(18-11(2)15)6-9-13(16-3)7-4-5-8-13/h6,9,12H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate?
[(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate has a molecular weight of 256.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-3-(1-methoxycyclopentyl)prop-2-enyl] acetate is sourced from PubChem (CID 101109027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).