ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane

C13H29NO2 — CID 170727815

IUPACethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane
SMILESCC.CC(C)C1COCCNCCCCO1
InChIInChI=1S/C11H23NO2.C2H6/c1-10(2)11-9-13-8-6-12-5-3-4-7-14-11;1-2/h10-12H,3-9H2,1-2H3;1-2H3
InChIKeyRTBMXNMJFPAOPF-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.45
Rot. Bonds1

About ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane

ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane (PubChem CID 170727815) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane.

Molecular Properties

Compound Nameethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane
PubChem CID170727815
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Nameethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane
SMILESCC.CC(C)C1COCCNCCCCO1
InChIInChI=1S/C11H23NO2.C2H6/c1-10(2)11-9-13-8-6-12-5-3-4-7-14-11;1-2/h10-12H,3-9H2,1-2H3;1-2H3
InChIKeyRTBMXNMJFPAOPF-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane?
The IUPAC name of ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane (CID 170727815) is ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane.
What is the SMILES notation for ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane?
The canonical SMILES for ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane is CC.CC(C)C1COCCNCCCCO1.
What is the InChIKey of ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane?
The InChIKey is RTBMXNMJFPAOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C2H6/c1-10(2)11-9-13-8-6-12-5-3-4-7-14-11;1-2/h10-12H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane?
ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane has a molecular weight of 231.38 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-propan-2-yl-1,4-dioxa-7-azacycloundecane is sourced from PubChem (CID 170727815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).