[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate

C21H30O7 — CID 22319894

IUPAC[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
SMILESCOCOC1CCC(OC(=O)c2ccccc2)CCCCC(=O)C1OCOC
InChIInChI=1S/C21H30O7/c1-24-14-26-19-13-12-17(28-21(23)16-8-4-3-5-9-16)10-6-7-11-18(22)20(19)27-15-25-2/h3-5,8-9,17,19-20H,6-7,10-15H2,1-2H3
InChIKeyOKSATBTYSQCNSV-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.11
Rot. Bonds8

About [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate

[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate (PubChem CID 22319894) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate.

Molecular Properties

Compound Name[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
PubChem CID22319894
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
SMILESCOCOC1CCC(OC(=O)c2ccccc2)CCCCC(=O)C1OCOC
InChIInChI=1S/C21H30O7/c1-24-14-26-19-13-12-17(28-21(23)16-8-4-3-5-9-16)10-6-7-11-18(22)20(19)27-15-25-2/h3-5,8-9,17,19-20H,6-7,10-15H2,1-2H3
InChIKeyOKSATBTYSQCNSV-UHFFFAOYSA-N
XLogP3.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(4Z)-7,8-bis(methoxymethoxy)-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate
CID 22319876
(4-oxocycloheptyl) benzoate
CID 24971560
(4-methoxycyclohexyl) benzoate
CID 101493670
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
CID 20724189
(2-oxocycloheptyl) benzoate
CID 12723134
(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(1S)-2-oxocyclohexyl]methyl benzoate
CID 125470780
(5,6-dihydroxy-4-oxocyclodecyl) 2-(methoxymethoxy)benzoate
CID 91065711
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
[4-(dibenzylamino)cyclohexyl] benzoate
CID 58137959
[(1S,2S)-2-methyl-3-oxocyclobutyl] benzoate
CID 176887724

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate?
The IUPAC name of [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate (CID 22319894) is [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate.
What is the SMILES notation for [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate?
The canonical SMILES for [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate is COCOC1CCC(OC(=O)c2ccccc2)CCCCC(=O)C1OCOC.
What is the InChIKey of [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate?
The InChIKey is OKSATBTYSQCNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7/c1-24-14-26-19-13-12-17(28-21(23)16-8-4-3-5-9-16)10-6-7-11-18(22)20(19)27-15-25-2/h3-5,8-9,17,19-20H,6-7,10-15H2,1-2H3.
What are the key properties of [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate?
[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate has a molecular weight of 394.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate is sourced from PubChem (CID 22319894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).