(4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid

C12H18O5 — CID 90183017

IUPAC(4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid
SMILESCCOC(=O)OC1/C=C\CCC(C(=O)O)CC1
InChIInChI=1S/C12H18O5/c1-2-16-12(15)17-10-6-4-3-5-9(7-8-10)11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)/b6-4-
InChIKeyWWQOYSCAVZCOTL-XQRVVYSFSA-N
MW242.27 g/mol
LogP2.36
Rot. Bonds3

About (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid

(4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid (PubChem CID 90183017) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid
PubChem CID90183017
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid
SMILESCCOC(=O)OC1/C=C\CCC(C(=O)O)CC1
InChIInChI=1S/C12H18O5/c1-2-16-12(15)17-10-6-4-3-5-9(7-8-10)11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)/b6-4-
InChIKeyWWQOYSCAVZCOTL-XQRVVYSFSA-N
XLogP2.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.36
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

2-[(3R,6R,8S,10R)-2-[(2R)-butan-2-yl]-10-hydroxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]acetic acid
CID 139597700
[(2S,4S,6S,8R,9S)-8-sec-Butyl-4-hydroxy-9-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]acetic acid
CID 177841075
4-[(Z)-2-ethylhex-4-enoyl]oxycyclohex-2-ene-1-carboxylic acid
CID 67968241
3-(6-Cyclopentyloxy-6-methoxycyclohexa-2,4-dien-1-yl)propanoic acid
CID 68628534
2-[(1S,2E,3R)-2-ethylidene-3-(2-hydroxypropan-2-yloxy)cyclopentyl]acetic acid
CID 71176284
(E,2R,3R,4S,5S)-3,5-dimethoxy-2,4-dimethyloct-6-enoic acid
CID 89393706
2-(5,5-Dioctadecoxycyclohexa-1,3-dien-1-yl)propanoic acid
CID 89814762
(3E)-5-ethoxycarbonyloxycyclooct-3-ene-1-carboxylic acid
CID 90182561
(4E)-6-carboxyoxycyclooct-4-ene-1-carboxylic acid
CID 90182588
(4E)-6-sulfanylcarbonyloxycyclooct-4-ene-1-carboxylic acid
CID 90182596
[(2E)-6-acetylcyclooct-2-en-1-yl] hydrogen carbonate
CID 90182632
(3E)-5-ethoxycarbonyloxy-1-methylcyclooct-3-ene-1-carboxylic acid
CID 90182948

Frequently Asked Questions

What is the IUPAC name of (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid?
The IUPAC name of (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid (CID 90183017) is (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid.
What is the SMILES notation for (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid?
The canonical SMILES for (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid is CCOC(=O)OC1/C=C\CCC(C(=O)O)CC1.
What is the InChIKey of (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid?
The InChIKey is WWQOYSCAVZCOTL-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-16-12(15)17-10-6-4-3-5-9(7-8-10)11(13)14/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)/b6-4-.
What are the key properties of (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid?
(4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6-ethoxycarbonyloxycyclooct-4-ene-1-carboxylic acid is sourced from PubChem (CID 90183017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).