methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate

C14H21NO3 — CID 144802746

IUPACmethyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate
SMILESC=C/C=C(\C=C)C(=O)NCCCCCC(=O)OC
InChIInChI=1S/C14H21NO3/c1-4-9-12(5-2)14(17)15-11-8-6-7-10-13(16)18-3/h4-5,9H,1-2,6-8,10-11H2,3H3,(H,15,17)/b12-9+
InChIKeyBTDBOLRAUJBESA-FMIVXFBMSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds9

About methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate

methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate (PubChem CID 144802746) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate
PubChem CID144802746
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate
SMILESC=C/C=C(\C=C)C(=O)NCCCCCC(=O)OC
InChIInChI=1S/C14H21NO3/c1-4-9-12(5-2)14(17)15-11-8-6-7-10-13(16)18-3/h4-5,9H,1-2,6-8,10-11H2,3H3,(H,15,17)/b12-9+
InChIKeyBTDBOLRAUJBESA-FMIVXFBMSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate (CID 144802746) is methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate is C=C/C=C(\C=C)C(=O)NCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate?
The InChIKey is BTDBOLRAUJBESA-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-9-12(5-2)14(17)15-11-8-6-7-10-13(16)18-3/h4-5,9H,1-2,6-8,10-11H2,3H3,(H,15,17)/b12-9+.
What are the key properties of methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate?
methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate has a molecular weight of 251.33 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2E)-2-ethenylpenta-2,4-dienoyl]amino]hexanoate is sourced from PubChem (CID 144802746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).