[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate

C11H17NO2 — CID 177383942

IUPAC[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate
SMILESCC(=O)O/N=C/C(C)(C)C=C=C(C)C
InChIInChI=1S/C11H17NO2/c1-9(2)6-7-11(4,5)8-12-14-10(3)13/h7-8H,1-5H3/b12-8+
InChIKeyKJUXBJZZQYATHL-XYOKQWHBSA-N
MW195.26 g/mol
LogP2.68
Rot. Bonds3

About [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate

[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate (PubChem CID 177383942) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate.

Molecular Properties

Compound Name[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate
PubChem CID177383942
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate
SMILESCC(=O)O/N=C/C(C)(C)C=C=C(C)C
InChIInChI=1S/C11H17NO2/c1-9(2)6-7-11(4,5)8-12-14-10(3)13/h7-8H,1-5H3/b12-8+
InChIKeyKJUXBJZZQYATHL-XYOKQWHBSA-N
XLogP2.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,5-trimethylhexa-3,4-dienamide
CID 13070339
[(E)-2-oxopropylideneamino] acetate
CID 88532045
(3-acetyloxyiminopropylideneamino) acetate
CID 123232154
[(E)-[2-(2,2-diphenylethenyl)-2-methyl-4,4-diphenylbut-3-enylidene]amino] acetate
CID 10412497
[(E)-propylideneamino] acetate
CID 87078732
dimethyl 2-but-3-ynyl-2-(3-methylbuta-1,2-dienyl)propanedioate
CID 102299221
2,3,6-trimethylhepta-4,5-dien-3-ol
CID 12555430
[(E)-(2,2-dimethyl-4,4-diphenylbut-3-enylidene)amino] benzoate
CID 15636099
[(2S)-1-acetyloxyimino-1-aminopropan-2-yl]-tert-butylcarbamic acid
CID 173067942
(nonylideneamino) acetate
CID 90921224
[(E)-(2-amino-2,4,4-trimethyl-3-oxopentylidene)amino] formate
CID 129116589
2,2-dimethyl-3-methyliminopropanamide
CID 123908359

Frequently Asked Questions

What is the IUPAC name of [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate?
The IUPAC name of [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate (CID 177383942) is [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate.
What is the SMILES notation for [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate?
The canonical SMILES for [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate is CC(=O)O/N=C/C(C)(C)C=C=C(C)C.
What is the InChIKey of [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate?
The InChIKey is KJUXBJZZQYATHL-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9(2)6-7-11(4,5)8-12-14-10(3)13/h7-8H,1-5H3/b12-8+.
What are the key properties of [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate?
[(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate has a molecular weight of 195.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,2,5-trimethylhexa-3,4-dienylideneamino] acetate is sourced from PubChem (CID 177383942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).