ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate

C14H20O5 — CID 135037610

IUPACethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate
SMILESCCOC(=O)C1CC/C=C(/C=O)[C@@H](OC(C)=O)CC1
InChIInChI=1S/C14H20O5/c1-3-18-14(17)11-5-4-6-12(9-15)13(8-7-11)19-10(2)16/h6,9,11,13H,3-5,7-8H2,1-2H3/b12-6-/t11?,13-/m0/s1
InChIKeyIFXDVTKWDOBLJH-WEMZMOCCSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds4

About ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate

ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate (PubChem CID 135037610) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate
PubChem CID135037610
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate
SMILESCCOC(=O)C1CC/C=C(/C=O)[C@@H](OC(C)=O)CC1
InChIInChI=1S/C14H20O5/c1-3-18-14(17)11-5-4-6-12(9-15)13(8-7-11)19-10(2)16/h6,9,11,13H,3-5,7-8H2,1-2H3/b12-6-/t11?,13-/m0/s1
InChIKeyIFXDVTKWDOBLJH-WEMZMOCCSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 158508137
azane;ethyl cyclopropanecarboxylate;hydrochloride
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CID 126501888
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947
ethyl 4-pyrimidin-2-yloxycyclohexane-1-carboxylate
CID 86642054
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968
(2-but-1-en-3-ynylcyclohex-2-en-1-yl) acetate
CID 57310100

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate?
The IUPAC name of ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate (CID 135037610) is ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate.
What is the SMILES notation for ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate?
The canonical SMILES for ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate is CCOC(=O)C1CC/C=C(/C=O)[C@@H](OC(C)=O)CC1.
What is the InChIKey of ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate?
The InChIKey is IFXDVTKWDOBLJH-WEMZMOCCSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-18-14(17)11-5-4-6-12(9-15)13(8-7-11)19-10(2)16/h6,9,11,13H,3-5,7-8H2,1-2H3/b12-6-/t11?,13-/m0/s1.
What are the key properties of ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate?
ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6S)-6-acetyloxy-5-formylcyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 135037610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).