[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate

C14H24O5 — CID 10802138

IUPAC[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate
SMILESCOCCOCO[C@H]1CC/C=C\CC[C@@H]1OC(C)=O
InChIInChI=1S/C14H24O5/c1-12(15)19-14-8-6-4-3-5-7-13(14)18-11-17-10-9-16-2/h3-4,13-14H,5-11H2,1-2H3/b4-3-/t13-,14-/m0/s1
InChIKeyKGZVCBCYMQHLBF-NMEQGOOXSA-N
MW272.34 g/mol
LogP2.05
Rot. Bonds7

About [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate

[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate (PubChem CID 10802138) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate
PubChem CID10802138
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate
SMILESCOCCOCO[C@H]1CC/C=C\CC[C@@H]1OC(C)=O
InChIInChI=1S/C14H24O5/c1-12(15)19-14-8-6-4-3-5-7-13(14)18-11-17-10-9-16-2/h3-4,13-14H,5-11H2,1-2H3/b4-3-/t13-,14-/m0/s1
InChIKeyKGZVCBCYMQHLBF-NMEQGOOXSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carbonic acid, 4-cycloocten-1-yl methyl ester
CID 5463762
Cyclooct-4-en-1-yl methyl carbonate
CID 54027559
Cyclooct-4-en-1-yl acetate
CID 5381515
CID 90783
CID 90783
5-Cyclooctene-1,2-diol, diacetate
CID 5363488
[(4R,5S,6R)-5,6-bis(methoxymethoxy)hept-1-en-4-yl] acetate
CID 134839712
Cyclooct-4-en-1-yl ethyl oxalate
CID 168431847
(8-Acetyloxycyclooct-4-en-1-yl) acetate
CID 538028
(3aR,6Z,9aR)-2,2-dimethyl-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole
CID 11321330
[(1S,4Z)-cyclooct-4-en-1-yl] acetate
CID 12607858
[(4Z)-8-methoxycarbonyloxycyclooct-4-en-1-yl] methyl carbonate
CID 18541560
[(4Z)-2-acetyloxycyclooct-4-en-1-yl] acetate
CID 18541564

Frequently Asked Questions

What is the IUPAC name of [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate?
The IUPAC name of [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate (CID 10802138) is [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate.
What is the SMILES notation for [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate?
The canonical SMILES for [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate is COCCOCO[C@H]1CC/C=C\CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate?
The InChIKey is KGZVCBCYMQHLBF-NMEQGOOXSA-N. The full InChI is InChI=1S/C14H24O5/c1-12(15)19-14-8-6-4-3-5-7-13(14)18-11-17-10-9-16-2/h3-4,13-14H,5-11H2,1-2H3/b4-3-/t13-,14-/m0/s1.
What are the key properties of [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate?
[(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate has a molecular weight of 272.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4Z,8S)-8-(2-methoxyethoxymethoxy)cyclooct-4-en-1-yl] acetate is sourced from PubChem (CID 10802138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).