(12-azido-12-methoxydodecyl) acetate

C15H29N3O3 — CID 23652046

IUPAC(12-azido-12-methoxydodecyl) acetate
SMILESCOC(CCCCCCCCCCCOC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C15H29N3O3/c1-14(19)21-13-11-9-7-5-3-4-6-8-10-12-15(20-2)17-18-16/h15H,3-13H2,1-2H3
InChIKeyRHSFACGGJNBHNO-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.73
Rot. Bonds14

About (12-azido-12-methoxydodecyl) acetate

(12-azido-12-methoxydodecyl) acetate (PubChem CID 23652046) has the molecular formula C15H29N3O3 and a molecular weight of 299.41 g/mol. Its IUPAC name is (12-azido-12-methoxydodecyl) acetate.

Molecular Properties

Compound Name(12-azido-12-methoxydodecyl) acetate
PubChem CID23652046
Molecular FormulaC15H29N3O3
Molecular Weight299.41 g/mol
Exact Mass299.22
IUPAC Name(12-azido-12-methoxydodecyl) acetate
SMILESCOC(CCCCCCCCCCCOC(C)=O)N=[N+]=[N-]
InChIInChI=1S/C15H29N3O3/c1-14(19)21-13-11-9-7-5-3-4-6-8-10-12-15(20-2)17-18-16/h15H,3-13H2,1-2H3
InChIKeyRHSFACGGJNBHNO-UHFFFAOYSA-N
XLogP4.73
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-azidopentyl acetate
CID 11159583
4-azidopentyl acetate
CID 118324349
(8-bromo-9,9-dimethoxynonyl) acetate
CID 154158638
11-acetyloxyundecyl acetate
CID 87784419
6-methylheptyl acetate
CID 175958030
[(14R)-14-methylhexadecyl] acetate
CID 102479954
[(8S)-8-methyldecyl] acetate
CID 139653084
8-chlorododecyl acetate
CID 527906
6-(hydroxymethyl)octyl acetate
CID 175369480
6-chlorotetradecyl acetate
CID 527961
11-chlorohexadecyl acetate
CID 527909
5-chlorohexadecyl acetate
CID 527919

Frequently Asked Questions

What is the IUPAC name of (12-azido-12-methoxydodecyl) acetate?
The IUPAC name of (12-azido-12-methoxydodecyl) acetate (CID 23652046) is (12-azido-12-methoxydodecyl) acetate.
What is the SMILES notation for (12-azido-12-methoxydodecyl) acetate?
The canonical SMILES for (12-azido-12-methoxydodecyl) acetate is COC(CCCCCCCCCCCOC(C)=O)N=[N+]=[N-].
What is the InChIKey of (12-azido-12-methoxydodecyl) acetate?
The InChIKey is RHSFACGGJNBHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-14(19)21-13-11-9-7-5-3-4-6-8-10-12-15(20-2)17-18-16/h15H,3-13H2,1-2H3.
What are the key properties of (12-azido-12-methoxydodecyl) acetate?
(12-azido-12-methoxydodecyl) acetate has a molecular weight of 299.41 g/mol, XLogP of 4.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12-azido-12-methoxydodecyl) acetate is sourced from PubChem (CID 23652046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).