1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate

C18H30N4O6 — CID 135209704

IUPAC1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate
SMILESCCC(CC(C#N)CC(C)(C)C(=O)OCC(O)CN=[N+]=[N-])C(=O)OCCOC
InChIInChI=1S/C18H30N4O6/c1-5-14(16(24)27-7-6-26-4)8-13(10-19)9-18(2,3)17(25)28-12-15(23)11-21-22-20/h13-15,23H,5-9,11-12H2,1-4H3
InChIKeySGNVYOFCEPAFNB-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.36
Rot. Bonds14

About 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate

1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate (PubChem CID 135209704) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate.

Molecular Properties

Compound Name1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate
PubChem CID135209704
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Name1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate
SMILESCCC(CC(C#N)CC(C)(C)C(=O)OCC(O)CN=[N+]=[N-])C(=O)OCCOC
InChIInChI=1S/C18H30N4O6/c1-5-14(16(24)27-7-6-26-4)8-13(10-19)9-18(2,3)17(25)28-12-15(23)11-21-22-20/h13-15,23H,5-9,11-12H2,1-4H3
InChIKeySGNVYOFCEPAFNB-UHFFFAOYSA-N
XLogP2.36
TPSA154.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate?
The IUPAC name of 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate (CID 135209704) is 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate.
What is the SMILES notation for 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate?
The canonical SMILES for 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate is CCC(CC(C#N)CC(C)(C)C(=O)OCC(O)CN=[N+]=[N-])C(=O)OCCOC.
What is the InChIKey of 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate?
The InChIKey is SGNVYOFCEPAFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-5-14(16(24)27-7-6-26-4)8-13(10-19)9-18(2,3)17(25)28-12-15(23)11-21-22-20/h13-15,23H,5-9,11-12H2,1-4H3.
What are the key properties of 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate?
1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate has a molecular weight of 398.46 g/mol, XLogP of 2.36, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-azido-2-hydroxypropyl) 7-O-(2-methoxyethyl) 4-cyano-6-ethyl-2,2-dimethylheptanedioate is sourced from PubChem (CID 135209704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).