methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate

C15H25NO3 — CID 135054618

IUPACmethyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate
SMILESCOC(=O)[C@H](C/C=C(\C)CCC=C(C)C)NC(C)=O
InChIInChI=1S/C15H25NO3/c1-11(2)7-6-8-12(3)9-10-14(15(18)19-5)16-13(4)17/h7,9,14H,6,8,10H2,1-5H3,(H,16,17)/b12-9+/t14-/m0/s1
InChIKeyWNONUBZHFJFUGM-TZIYXEQSSA-N
MW267.37 g/mol
LogP2.75
Rot. Bonds7

About methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate

methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate (PubChem CID 135054618) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate.

Molecular Properties

Compound Namemethyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate
PubChem CID135054618
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate
SMILESCOC(=O)[C@H](C/C=C(\C)CCC=C(C)C)NC(C)=O
InChIInChI=1S/C15H25NO3/c1-11(2)7-6-8-12(3)9-10-14(15(18)19-5)16-13(4)17/h7,9,14H,6,8,10H2,1-5H3,(H,16,17)/b12-9+/t14-/m0/s1
InChIKeyWNONUBZHFJFUGM-TZIYXEQSSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate?
The IUPAC name of methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate (CID 135054618) is methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate.
What is the SMILES notation for methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate?
The canonical SMILES for methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate is COC(=O)[C@H](C/C=C(\C)CCC=C(C)C)NC(C)=O.
What is the InChIKey of methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate?
The InChIKey is WNONUBZHFJFUGM-TZIYXEQSSA-N. The full InChI is InChI=1S/C15H25NO3/c1-11(2)7-6-8-12(3)9-10-14(15(18)19-5)16-13(4)17/h7,9,14H,6,8,10H2,1-5H3,(H,16,17)/b12-9+/t14-/m0/s1.
What are the key properties of methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate?
methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate has a molecular weight of 267.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-2-acetamido-5,9-dimethyldeca-4,8-dienoate is sourced from PubChem (CID 135054618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).