benzyl 2-(hexa-2,4-dienoylamino)acetate

C15H17NO3 — CID 78587830

IUPACbenzyl 2-(hexa-2,4-dienoylamino)acetate
SMILESCC=CC=CC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-3-5-10-14(17)16-11-15(18)19-12-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3,(H,16,17)
InChIKeyKVQNUTGHNJPGRR-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.98
Rot. Bonds6

About benzyl 2-(hexa-2,4-dienoylamino)acetate

benzyl 2-(hexa-2,4-dienoylamino)acetate (PubChem CID 78587830) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl 2-(hexa-2,4-dienoylamino)acetate.

Molecular Properties

Compound Namebenzyl 2-(hexa-2,4-dienoylamino)acetate
PubChem CID78587830
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebenzyl 2-(hexa-2,4-dienoylamino)acetate
SMILESCC=CC=CC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-3-5-10-14(17)16-11-15(18)19-12-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3,(H,16,17)
InChIKeyKVQNUTGHNJPGRR-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
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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Related Compounds

(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate
CID 26878355
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
benzyl 2-benzamidoacetate;ethane
CID 142836612
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl (E)-but-2-enoate
CID 5356259
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hexa-2,4-dienoylamino)acetate?
The IUPAC name of benzyl 2-(hexa-2,4-dienoylamino)acetate (CID 78587830) is benzyl 2-(hexa-2,4-dienoylamino)acetate.
What is the SMILES notation for benzyl 2-(hexa-2,4-dienoylamino)acetate?
The canonical SMILES for benzyl 2-(hexa-2,4-dienoylamino)acetate is CC=CC=CC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(hexa-2,4-dienoylamino)acetate?
The InChIKey is KVQNUTGHNJPGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-3-5-10-14(17)16-11-15(18)19-12-13-8-6-4-7-9-13/h2-10H,11-12H2,1H3,(H,16,17).
What are the key properties of benzyl 2-(hexa-2,4-dienoylamino)acetate?
benzyl 2-(hexa-2,4-dienoylamino)acetate has a molecular weight of 259.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(hexa-2,4-dienoylamino)acetate is sourced from PubChem (CID 78587830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).