1-(3-deuterioprop-2-ynoxy)hexane

C9H16O — CID 11788348

IUPAC1-(3-deuterioprop-2-ynoxy)hexane
SMILES[2H]C#CCOCCCCCC
InChIInChI=1S/C9H16O/c1-3-5-6-7-9-10-8-4-2/h2H,3,5-9H2,1H3/i2D
InChIKeyMSYFIWASYMWJLU-VMNATFBRSA-N
MW141.23 g/mol
LogP2.22
Rot. Bonds6

About 1-(3-deuterioprop-2-ynoxy)hexane

1-(3-deuterioprop-2-ynoxy)hexane (PubChem CID 11788348) has the molecular formula C9H16O and a molecular weight of 141.23 g/mol. Its IUPAC name is 1-(3-deuterioprop-2-ynoxy)hexane.

Molecular Properties

Compound Name1-(3-deuterioprop-2-ynoxy)hexane
PubChem CID11788348
Molecular FormulaC9H16O
Molecular Weight141.23 g/mol
Exact Mass141.13
IUPAC Name1-(3-deuterioprop-2-ynoxy)hexane
SMILES[2H]C#CCOCCCCCC
InChIInChI=1S/C9H16O/c1-3-5-6-7-9-10-8-4-2/h2H,3,5-9H2,1H3/i2D
InChIKeyMSYFIWASYMWJLU-VMNATFBRSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(prop-2-ynoxymethoxy)decane
CID 156529651
1-(2-heptadecoxy-3-prop-2-ynoxypropoxy)heptadecane
CID 101354147
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
11-hexoxyundec-1-yne
CID 89349998
1-pentoxy-3-prop-2-ynoxypropan-2-ol
CID 53428013

Frequently Asked Questions

What is the IUPAC name of 1-(3-deuterioprop-2-ynoxy)hexane?
The IUPAC name of 1-(3-deuterioprop-2-ynoxy)hexane (CID 11788348) is 1-(3-deuterioprop-2-ynoxy)hexane.
What is the SMILES notation for 1-(3-deuterioprop-2-ynoxy)hexane?
The canonical SMILES for 1-(3-deuterioprop-2-ynoxy)hexane is [2H]C#CCOCCCCCC.
What is the InChIKey of 1-(3-deuterioprop-2-ynoxy)hexane?
The InChIKey is MSYFIWASYMWJLU-VMNATFBRSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-6-7-9-10-8-4-2/h2H,3,5-9H2,1H3/i2D.
What are the key properties of 1-(3-deuterioprop-2-ynoxy)hexane?
1-(3-deuterioprop-2-ynoxy)hexane has a molecular weight of 141.23 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-deuterioprop-2-ynoxy)hexane is sourced from PubChem (CID 11788348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).