[3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate

C15H27NO3 — CID 90796320

IUPAC[3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate
SMILESCCC(=O)NCCCC=CCC(C)C(C)OC(C)=O
InChIInChI=1S/C15H27NO3/c1-5-15(18)16-11-9-7-6-8-10-12(2)13(3)19-14(4)17/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,16,18)
InChIKeySZFVNXRLJZQEEY-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.83
Rot. Bonds9

About [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate

[3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate (PubChem CID 90796320) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate.

Molecular Properties

Compound Name[3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate
PubChem CID90796320
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name[3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate
SMILESCCC(=O)NCCCC=CCC(C)C(C)OC(C)=O
InChIInChI=1S/C15H27NO3/c1-5-15(18)16-11-9-7-6-8-10-12(2)13(3)19-14(4)17/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,16,18)
InChIKeySZFVNXRLJZQEEY-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate?
The IUPAC name of [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate (CID 90796320) is [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate.
What is the SMILES notation for [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate?
The canonical SMILES for [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate is CCC(=O)NCCCC=CCC(C)C(C)OC(C)=O.
What is the InChIKey of [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate?
The InChIKey is SZFVNXRLJZQEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-15(18)16-11-9-7-6-8-10-12(2)13(3)19-14(4)17/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,16,18).
What are the key properties of [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate?
[3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate has a molecular weight of 269.38 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-9-(propanoylamino)non-5-en-2-yl] acetate is sourced from PubChem (CID 90796320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).