7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione

C22H38O7 — CID 18956644

IUPAC7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione
SMILESCCCCOC1(OCCCC)CCOC1C1CCCC(=O)OC(C)CCOC1=O
InChIInChI=1S/C22H38O7/c1-4-6-13-27-22(28-14-7-5-2)12-16-25-20(22)18-9-8-10-19(23)29-17(3)11-15-26-21(18)24/h17-18,20H,4-16H2,1-3H3
InChIKeyVZRHOFUOCNGPMH-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.77
Rot. Bonds9

About 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione

7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione (PubChem CID 18956644) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione.

Molecular Properties

Compound Name7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione
PubChem CID18956644
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione
SMILESCCCCOC1(OCCCC)CCOC1C1CCCC(=O)OC(C)CCOC1=O
InChIInChI=1S/C22H38O7/c1-4-6-13-27-22(28-14-7-5-2)12-16-25-20(22)18-9-8-10-19(23)29-17(3)11-15-26-21(18)24/h17-18,20H,4-16H2,1-3H3
InChIKeyVZRHOFUOCNGPMH-UHFFFAOYSA-N
XLogP3.77
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione?
The IUPAC name of 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione (CID 18956644) is 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione.
What is the SMILES notation for 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione?
The canonical SMILES for 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione is CCCCOC1(OCCCC)CCOC1C1CCCC(=O)OC(C)CCOC1=O.
What is the InChIKey of 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione?
The InChIKey is VZRHOFUOCNGPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-4-6-13-27-22(28-14-7-5-2)12-16-25-20(22)18-9-8-10-19(23)29-17(3)11-15-26-21(18)24/h17-18,20H,4-16H2,1-3H3.
What are the key properties of 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione?
7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione has a molecular weight of 414.54 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dibutoxyoxolan-2-yl)-2-methyl-1,5-dioxacycloundecane-6,11-dione is sourced from PubChem (CID 18956644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).