(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid

C11H16O5 — CID 90182967

IUPAC(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
SMILESCOC(=O)OC1/C=C\CC(C(=O)O)CCC1
InChIInChI=1S/C11H16O5/c1-15-11(14)16-9-6-2-4-8(10(12)13)5-3-7-9/h2,6,8-9H,3-5,7H2,1H3,(H,12,13)/b6-2-
InChIKeyCTYIEFKMOQIXTL-KXFIGUGUSA-N
MW228.24 g/mol
LogP1.97
Rot. Bonds2

About (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid

(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid (PubChem CID 90182967) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
PubChem CID90182967
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
SMILESCOC(=O)OC1/C=C\CC(C(=O)O)CCC1
InChIInChI=1S/C11H16O5/c1-15-11(14)16-9-6-2-4-8(10(12)13)5-3-7-9/h2,6,8-9H,3-5,7H2,1H3,(H,12,13)/b6-2-
InChIKeyCTYIEFKMOQIXTL-KXFIGUGUSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-(methylcarbamoyloxy)cyclooct-3-ene-1-carboxylic acid
CID 90183096
[(2E)-5-(tert-butylamino)cyclooct-2-en-1-yl] methyl carbonate
CID 118550746
methyl (1R,5S)-5-methoxycarbonyloxycyclohex-3-ene-1-carboxylate
CID 134872441
[(2E)-4-methoxycyclooct-2-en-1-yl] methyl carbonate
CID 90183035
cyclodec-3-ene-1-carboxylic acid
CID 68707781
[(2E)-6,7-dihydroxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 90184256
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclohex-2-en-1-yl acetate;methane
CID 159882311
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(2E)-6-methoxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 121291255

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
The IUPAC name of (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid (CID 90182967) is (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid.
What is the SMILES notation for (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
The canonical SMILES for (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid is COC(=O)OC1/C=C\CC(C(=O)O)CCC1.
What is the InChIKey of (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
The InChIKey is CTYIEFKMOQIXTL-KXFIGUGUSA-N. The full InChI is InChI=1S/C11H16O5/c1-15-11(14)16-9-6-2-4-8(10(12)13)5-3-7-9/h2,6,8-9H,3-5,7H2,1H3,(H,12,13)/b6-2-.
What are the key properties of (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid?
(3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxycarbonyloxycyclooct-3-ene-1-carboxylic acid is sourced from PubChem (CID 90182967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).