2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol

C11H22O3 — CID 10822120

IUPAC2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol
SMILES[2H][13C]([2H])=C(CO)CCCCOC(C)(C)OC
InChIInChI=1S/C11H22O3/c1-10(9-12)7-5-6-8-14-11(2,3)13-4/h12H,1,5-9H2,2-4H3/i1+1D2
InChIKeyNJXOKDIKOUHEJY-WGVGGRBOSA-N
MW205.30 g/mol
LogP2.10
Rot. Bonds8

About 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol

2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol (PubChem CID 10822120) has the molecular formula C11H22O3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol.

Molecular Properties

Compound Name2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol
PubChem CID10822120
Molecular FormulaC11H22O3
Molecular Weight205.30 g/mol
Exact Mass205.17
IUPAC Name2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol
SMILES[2H][13C]([2H])=C(CO)CCCCOC(C)(C)OC
InChIInChI=1S/C11H22O3/c1-10(9-12)7-5-6-8-14-11(2,3)13-4/h12H,1,5-9H2,2-4H3/i1+1D2
InChIKeyNJXOKDIKOUHEJY-WGVGGRBOSA-N
XLogP2.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol?
The IUPAC name of 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol (CID 10822120) is 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol.
What is the SMILES notation for 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol?
The canonical SMILES for 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol is [2H][13C]([2H])=C(CO)CCCCOC(C)(C)OC.
What is the InChIKey of 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol?
The InChIKey is NJXOKDIKOUHEJY-WGVGGRBOSA-N. The full InChI is InChI=1S/C11H22O3/c1-10(9-12)7-5-6-8-14-11(2,3)13-4/h12H,1,5-9H2,2-4H3/i1+1D2.
What are the key properties of 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol?
2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol has a molecular weight of 205.30 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dideuterio(113C)methylidene)-6-(2-methoxypropan-2-yloxy)hexan-1-ol is sourced from PubChem (CID 10822120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).