ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate

C14H23NO3 — CID 59266735

IUPACethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H23NO3/c1-5-18-14(17)13(16)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3,(H,15,16)/b12-9+
InChIKeyOVLOBACKYAWDPD-FMIVXFBMSA-N
MW253.34 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate

ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate (PubChem CID 59266735) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
PubChem CID59266735
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C14H23NO3/c1-5-18-14(17)13(16)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3,(H,15,16)/b12-9+
InChIKeyOVLOBACKYAWDPD-FMIVXFBMSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate (CID 59266735) is ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
The InChIKey is OVLOBACKYAWDPD-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-18-14(17)13(16)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3,(H,15,16)/b12-9+.
What are the key properties of ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate?
ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate has a molecular weight of 253.34 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-oxoacetate is sourced from PubChem (CID 59266735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).