[11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate

C16H29NO3 — CID 91133023

IUPAC[11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate
SMILESCC(=O)OC(C)C(C)CC=CCCCCC(=O)N(C)C
InChIInChI=1S/C16H29NO3/c1-13(14(2)20-15(3)18)11-9-7-6-8-10-12-16(19)17(4)5/h7,9,13-14H,6,8,10-12H2,1-5H3
InChIKeyLRIFXRPXRVMXQI-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.17
Rot. Bonds9

About [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate

[11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate (PubChem CID 91133023) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate.

Molecular Properties

Compound Name[11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate
PubChem CID91133023
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name[11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate
SMILESCC(=O)OC(C)C(C)CC=CCCCCC(=O)N(C)C
InChIInChI=1S/C16H29NO3/c1-13(14(2)20-15(3)18)11-9-7-6-8-10-12-16(19)17(4)5/h7,9,13-14H,6,8,10-12H2,1-5H3
InChIKeyLRIFXRPXRVMXQI-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate?
The IUPAC name of [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate (CID 91133023) is [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate.
What is the SMILES notation for [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate?
The canonical SMILES for [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate is CC(=O)OC(C)C(C)CC=CCCCCC(=O)N(C)C.
What is the InChIKey of [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate?
The InChIKey is LRIFXRPXRVMXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-13(14(2)20-15(3)18)11-9-7-6-8-10-12-16(19)17(4)5/h7,9,13-14H,6,8,10-12H2,1-5H3.
What are the key properties of [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate?
[11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate has a molecular weight of 283.41 g/mol, XLogP of 3.17, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(dimethylamino)-3-methyl-11-oxoundec-5-en-2-yl] acetate is sourced from PubChem (CID 91133023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).