(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane

C19H37N3O2 — CID 50899967

IUPAC(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H37N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21-22-20)24-19(2,3)23-17/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyFZOTXHNDXMFTDX-ROUUACIJSA-N
MW339.52 g/mol
LogP6.87
Rot. Bonds14

About (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane

(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane (PubChem CID 50899967) has the molecular formula C19H37N3O2 and a molecular weight of 339.52 g/mol. Its IUPAC name is (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
PubChem CID50899967
Molecular FormulaC19H37N3O2
Molecular Weight339.52 g/mol
Exact Mass339.29
IUPAC Name(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
SMILESCCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C19H37N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21-22-20)24-19(2,3)23-17/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyFZOTXHNDXMFTDX-ROUUACIJSA-N
XLogP6.87
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(4R,5S)-4-(chloromethyl)-5-dodecyl-2,2-dimethyl-1,3-dioxolane
CID 11782144
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
(4R,5R)-4-decyl-5-ethynyl-2,2-dimethyl-1,3-dioxolane
CID 10967466
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
(3R,4S,5S)-3-azido-4-hydroxy-5-tetradecyloxolan-2-one
CID 10830956
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
3-azido-5-hexyldioxolane
CID 155146191
(3S)-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]butan-1-ol
CID 58962259
1-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-2-ol
CID 70643078
(1R)-1-[(4R,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 53230771

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane (CID 50899967) is (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane is CCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
The InChIKey is FZOTXHNDXMFTDX-ROUUACIJSA-N. The full InChI is InChI=1S/C19H37N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21-22-20)24-19(2,3)23-17/h17-18H,4-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane?
(4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane has a molecular weight of 339.52 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-azido-2,2-dimethyl-5-tetradecyl-1,3-dioxolane is sourced from PubChem (CID 50899967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).