2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol

C15H32N4O3 — CID 10852906

IUPAC2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol
SMILESCC1(C)OCC(O)C(N2CCNCCNCCNCC2)CO1
InChIInChI=1S/C15H32N4O3/c1-15(2)21-11-13(14(20)12-22-15)19-9-7-17-5-3-16-4-6-18-8-10-19/h13-14,16-18,20H,3-12H2,1-2H3
InChIKeyFRELRIWZBXADCT-UHFFFAOYSA-N
MW316.45 g/mol
LogP-1.42
Rot. Bonds1

About 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol

2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol (PubChem CID 10852906) has the molecular formula C15H32N4O3 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol
PubChem CID10852906
Molecular FormulaC15H32N4O3
Molecular Weight316.45 g/mol
Exact Mass316.25
IUPAC Name2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol
SMILESCC1(C)OCC(O)C(N2CCNCCNCCNCC2)CO1
InChIInChI=1S/C15H32N4O3/c1-15(2)21-11-13(14(20)12-22-15)19-9-7-17-5-3-16-4-6-18-8-10-19/h13-14,16-18,20H,3-12H2,1-2H3
InChIKeyFRELRIWZBXADCT-UHFFFAOYSA-N
XLogP-1.42
TPSA78.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol?
The IUPAC name of 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol (CID 10852906) is 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol.
What is the SMILES notation for 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol?
The canonical SMILES for 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol is CC1(C)OCC(O)C(N2CCNCCNCCNCC2)CO1.
What is the InChIKey of 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol?
The InChIKey is FRELRIWZBXADCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3/c1-15(2)21-11-13(14(20)12-22-15)19-9-7-17-5-3-16-4-6-18-8-10-19/h13-14,16-18,20H,3-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol?
2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol has a molecular weight of 316.45 g/mol, XLogP of -1.42, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1,4,7,10-tetrazacyclododec-1-yl)-1,3-dioxepan-5-ol is sourced from PubChem (CID 10852906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).