methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate

C14H22O3 — CID 20746918

IUPACmethyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate
SMILESCOC(=O)CCC1(C(C)=O)CC/C=C\CCC1
InChIInChI=1S/C14H22O3/c1-12(15)14(11-8-13(16)17-2)9-6-4-3-5-7-10-14/h3-4H,5-11H2,1-2H3/b4-3-
InChIKeySCVWGCPPCXPIDC-ARJAWSKDSA-N
MW238.33 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate

methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate (PubChem CID 20746918) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate
PubChem CID20746918
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Namemethyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate
SMILESCOC(=O)CCC1(C(C)=O)CC/C=C\CCC1
InChIInChI=1S/C14H22O3/c1-12(15)14(11-8-13(16)17-2)9-6-4-3-5-7-10-14/h3-4H,5-11H2,1-2H3/b4-3-
InChIKeySCVWGCPPCXPIDC-ARJAWSKDSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
methyl 2,2-dideuterio-2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 71309377
(9Z)-4,4,7-trimethyl-1-oxacycloundec-9-ene-2,6-dione
CID 5358766

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate (CID 20746918) is methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate is COC(=O)CCC1(C(C)=O)CC/C=C\CCC1.
What is the InChIKey of methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate?
The InChIKey is SCVWGCPPCXPIDC-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H22O3/c1-12(15)14(11-8-13(16)17-2)9-6-4-3-5-7-10-14/h3-4H,5-11H2,1-2H3/b4-3-.
What are the key properties of methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate?
methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate has a molecular weight of 238.33 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4Z)-1-acetylcyclooct-4-en-1-yl]propanoate is sourced from PubChem (CID 20746918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).