13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

C26H47NO8 — CID 101109172

IUPAC13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESCC1(C)OCC(C2OCCOCCN(C3CCCCC3)CCOCCOC2C2COC(C)(C)O2)O1
InChIInChI=1S/C26H47NO8/c1-25(2)32-18-21(34-25)23-24(22-19-33-26(3,4)35-22)31-17-15-29-13-11-27(10-12-28-14-16-30-23)20-8-6-5-7-9-20/h20-24H,5-19H2,1-4H3
InChIKeyDVBUXGNFLAWJKK-UHFFFAOYSA-N
MW501.66 g/mol
LogP2.74
Rot. Bonds3

About 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 101109172) has the molecular formula C26H47NO8 and a molecular weight of 501.66 g/mol. Its IUPAC name is 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID101109172
Molecular FormulaC26H47NO8
Molecular Weight501.66 g/mol
Exact Mass501.33
IUPAC Name13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESCC1(C)OCC(C2OCCOCCN(C3CCCCC3)CCOCCOC2C2COC(C)(C)O2)O1
InChIInChI=1S/C26H47NO8/c1-25(2)32-18-21(34-25)23-24(22-19-33-26(3,4)35-22)31-17-15-29-13-11-27(10-12-28-14-16-30-23)20-8-6-5-7-9-20/h20-24H,5-19H2,1-4H3
InChIKeyDVBUXGNFLAWJKK-UHFFFAOYSA-N
XLogP2.74
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 101109172) is 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is CC1(C)OCC(C2OCCOCCN(C3CCCCC3)CCOCCOC2C2COC(C)(C)O2)O1.
What is the InChIKey of 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is DVBUXGNFLAWJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO8/c1-25(2)32-18-21(34-25)23-24(22-19-33-26(3,4)35-22)31-17-15-29-13-11-27(10-12-28-14-16-30-23)20-8-6-5-7-9-20/h20-24H,5-19H2,1-4H3.
What are the key properties of 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 501.66 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-5,6-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 101109172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).