methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate

C14H21NO3 — CID 80709618

IUPACmethyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate
SMILESCC=C/C=C/C(=O)N(CC(=O)OC)C1CCCC1
InChIInChI=1S/C14H21NO3/c1-3-4-5-10-13(16)15(11-14(17)18-2)12-8-6-7-9-12/h3-5,10,12H,6-9,11H2,1-2H3/b4-3?,10-5+
InChIKeyVXBKFHOTVHCTTI-LHEWIYTGSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds5

About methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate

methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate (PubChem CID 80709618) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate
PubChem CID80709618
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate
SMILESCC=C/C=C/C(=O)N(CC(=O)OC)C1CCCC1
InChIInChI=1S/C14H21NO3/c1-3-4-5-10-13(16)15(11-14(17)18-2)12-8-6-7-9-12/h3-5,10,12H,6-9,11H2,1-2H3/b4-3?,10-5+
InChIKeyVXBKFHOTVHCTTI-LHEWIYTGSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate?
The IUPAC name of methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate (CID 80709618) is methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate.
What is the SMILES notation for methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate?
The canonical SMILES for methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate is CC=C/C=C/C(=O)N(CC(=O)OC)C1CCCC1.
What is the InChIKey of methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate?
The InChIKey is VXBKFHOTVHCTTI-LHEWIYTGSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-5-10-13(16)15(11-14(17)18-2)12-8-6-7-9-12/h3-5,10,12H,6-9,11H2,1-2H3/b4-3?,10-5+.
What are the key properties of methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate?
methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate has a molecular weight of 251.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopentyl-[(2E)-hexa-2,4-dienoyl]amino]acetate is sourced from PubChem (CID 80709618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).