2-acetamidooctan-2-yl acetate

C12H23NO3 — CID 88542217

IUPAC2-acetamidooctan-2-yl acetate
SMILESCCCCCCC(C)(NC(C)=O)OC(C)=O
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-9-12(4,13-10(2)14)16-11(3)15/h5-9H2,1-4H3,(H,13,14)
InChIKeyRPZLVQVATMOVDC-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.37
Rot. Bonds7

About 2-acetamidooctan-2-yl acetate

2-acetamidooctan-2-yl acetate (PubChem CID 88542217) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-acetamidooctan-2-yl acetate.

Molecular Properties

Compound Name2-acetamidooctan-2-yl acetate
PubChem CID88542217
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-acetamidooctan-2-yl acetate
SMILESCCCCCCC(C)(NC(C)=O)OC(C)=O
InChIInChI=1S/C12H23NO3/c1-5-6-7-8-9-12(4,13-10(2)14)16-11(3)15/h5-9H2,1-4H3,(H,13,14)
InChIKeyRPZLVQVATMOVDC-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.37
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'}

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Related Compounds

9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
(2S)-2-acetyloxy-2-hydroxypentadecanoic acid
CID 175076538
3-acetyloxyundecan-3-yl acetate
CID 138404207
2-acetyloxy-2-propyloctanoic acid
CID 175290994
(2-methyl-2-octyldodecyl) acetate
CID 138503914
N-[1-hydroxy-2-(hydroxymethyl)octan-2-yl]acetamide
CID 90225692
5-propyldecan-5-yl acetate
CID 172855546
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
3-chlorooctan-3-yl acetate
CID 142628570

Frequently Asked Questions

What is the IUPAC name of 2-acetamidooctan-2-yl acetate?
The IUPAC name of 2-acetamidooctan-2-yl acetate (CID 88542217) is 2-acetamidooctan-2-yl acetate.
What is the SMILES notation for 2-acetamidooctan-2-yl acetate?
The canonical SMILES for 2-acetamidooctan-2-yl acetate is CCCCCCC(C)(NC(C)=O)OC(C)=O.
What is the InChIKey of 2-acetamidooctan-2-yl acetate?
The InChIKey is RPZLVQVATMOVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-5-6-7-8-9-12(4,13-10(2)14)16-11(3)15/h5-9H2,1-4H3,(H,13,14).
What are the key properties of 2-acetamidooctan-2-yl acetate?
2-acetamidooctan-2-yl acetate has a molecular weight of 229.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidooctan-2-yl acetate is sourced from PubChem (CID 88542217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).