1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane

C11H24O4 — CID 10632927

IUPAC1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane
SMILES[2H][13CH2]C(CCCCOC(C)(C)OC)(CO[2H])O[2H]
InChIInChI=1S/C11H24O4/c1-10(2,14-4)15-8-6-5-7-11(3,13)9-12/h12-13H,5-9H2,1-4H3/i3+1D,12D,13D
InChIKeyHSEXNTIUSYRPGT-UNUOLKSCSA-N
MW224.32 g/mol
LogP1.30
Rot. Bonds11

About 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane

1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane (PubChem CID 10632927) has the molecular formula C11H24O4 and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane.

Molecular Properties

Compound Name1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane
PubChem CID10632927
Molecular FormulaC11H24O4
Molecular Weight224.32 g/mol
Exact Mass224.19
IUPAC Name1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane
SMILES[2H][13CH2]C(CCCCOC(C)(C)OC)(CO[2H])O[2H]
InChIInChI=1S/C11H24O4/c1-10(2,14-4)15-8-6-5-7-11(3,13)9-12/h12-13H,5-9H2,1-4H3/i3+1D,12D,13D
InChIKeyHSEXNTIUSYRPGT-UNUOLKSCSA-N
XLogP1.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

6-(2-methoxypropan-2-yloxy)hex-1-yne
CID 88653043
2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol
CID 10822120
10-(2-methoxypropan-2-yloxy)dec-1-yne
CID 13111880
4-(2-methoxypropan-2-yloxy)butyl 2-methylprop-2-enoate
CID 139724088
2-(2-iodoethoxy)-2-methoxypropane
CID 19858315
1-amino-6-(2-ethoxyethoxy)-2-methylhexan-2-ol
CID 64814822
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
1,6-dimethoxy-6-methylheptane
CID 89190127
5-methoxy-5-pentoxytetradecane
CID 161410500
2,2-di(tetradecoxy)pentyl-hydroxy-dimethylazanium
CID 168895728
6-methoxy-3-methylhexan-3-ol
CID 114851780
6-(5-hydroxy-4,4-dimethylpentoxy)-2,2-dimethylhexan-1-ol
CID 11470973

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane?
The IUPAC name of 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane (CID 10632927) is 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane.
What is the SMILES notation for 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane?
The canonical SMILES for 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane is [2H][13CH2]C(CCCCOC(C)(C)OC)(CO[2H])O[2H].
What is the InChIKey of 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane?
The InChIKey is HSEXNTIUSYRPGT-UNUOLKSCSA-N. The full InChI is InChI=1S/C11H24O4/c1-10(2,14-4)15-8-6-5-7-11(3,13)9-12/h12-13H,5-9H2,1-4H3/i3+1D,12D,13D.
What are the key properties of 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane?
1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane has a molecular weight of 224.32 g/mol, XLogP of 1.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-deuteriooxy-2-(deuteriooxymethyl)-6-(2-methoxypropan-2-yloxy)(113C)hexane is sourced from PubChem (CID 10632927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).