[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate

C22H30O8 — CID 22319876

IUPAC[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate
SMILESCOCOC1CCC(OC(=O)c2ccc(OC)cc2)CC/C=C\C(=O)C1OCOC
InChIInChI=1S/C22H30O8/c1-25-14-28-20-13-12-18(6-4-5-7-19(23)21(20)29-15-26-2)30-22(24)16-8-10-17(27-3)11-9-16/h5,7-11,18,20-21H,4,6,12-15H2,1-3H3/b7-5-
InChIKeyZGWJSXLMWNXNTM-ALCCZGGFSA-N
MW422.47 g/mol
LogP2.90
Rot. Bonds9

About [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate

[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate (PubChem CID 22319876) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate
PubChem CID22319876
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate
SMILESCOCOC1CCC(OC(=O)c2ccc(OC)cc2)CC/C=C\C(=O)C1OCOC
InChIInChI=1S/C22H30O8/c1-25-14-28-20-13-12-18(6-4-5-7-19(23)21(20)29-15-26-2)30-22(24)16-8-10-17(27-3)11-9-16/h5,7-11,18,20-21H,4,6,12-15H2,1-3H3/b7-5-
InChIKeyZGWJSXLMWNXNTM-ALCCZGGFSA-N
XLogP2.90
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
CID 22319894
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
cyclohexyl 4-[[2-(4-methoxyphenoxy)acetyl]amino]benzoate
CID 17128736
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride
CID 53409824
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244
bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
CID 161478119
(4-cyano-4-propylcyclohexyl) 4-methoxybenzoate
CID 19819438
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
cyclopropyl 4-fluorobenzoate
CID 126986458

Frequently Asked Questions

What is the IUPAC name of [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate?
The IUPAC name of [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate (CID 22319876) is [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate.
What is the SMILES notation for [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate?
The canonical SMILES for [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate is COCOC1CCC(OC(=O)c2ccc(OC)cc2)CC/C=C\C(=O)C1OCOC.
What is the InChIKey of [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate?
The InChIKey is ZGWJSXLMWNXNTM-ALCCZGGFSA-N. The full InChI is InChI=1S/C22H30O8/c1-25-14-28-20-13-12-18(6-4-5-7-19(23)21(20)29-15-26-2)30-22(24)16-8-10-17(27-3)11-9-16/h5,7-11,18,20-21H,4,6,12-15H2,1-3H3/b7-5-.
What are the key properties of [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate?
[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate has a molecular weight of 422.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate is sourced from PubChem (CID 22319876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).