benzyl 2-(oct-7-enoylamino)acetate

C17H23NO3 — CID 71697886

IUPACbenzyl 2-(oct-7-enoylamino)acetate
SMILESC=CCCCCCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-9-12-16(19)18-13-17(20)21-14-15-10-7-6-8-11-15/h2,6-8,10-11H,1,3-5,9,12-14H2,(H,18,19)
InChIKeyIXWCYQANXZKTIY-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.98
Rot. Bonds10

About benzyl 2-(oct-7-enoylamino)acetate

benzyl 2-(oct-7-enoylamino)acetate (PubChem CID 71697886) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is benzyl 2-(oct-7-enoylamino)acetate.

Molecular Properties

Compound Namebenzyl 2-(oct-7-enoylamino)acetate
PubChem CID71697886
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namebenzyl 2-(oct-7-enoylamino)acetate
SMILESC=CCCCCCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-9-12-16(19)18-13-17(20)21-14-15-10-7-6-8-11-15/h2,6-8,10-11H,1,3-5,9,12-14H2,(H,18,19)
InChIKeyIXWCYQANXZKTIY-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
N-(2-phenylethyl)undec-10-enamide
CID 3930064
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
CID 7980390
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
CID 71770260
benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
CID 52715067

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(oct-7-enoylamino)acetate?
The IUPAC name of benzyl 2-(oct-7-enoylamino)acetate (CID 71697886) is benzyl 2-(oct-7-enoylamino)acetate.
What is the SMILES notation for benzyl 2-(oct-7-enoylamino)acetate?
The canonical SMILES for benzyl 2-(oct-7-enoylamino)acetate is C=CCCCCCC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(oct-7-enoylamino)acetate?
The InChIKey is IXWCYQANXZKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-5-9-12-16(19)18-13-17(20)21-14-15-10-7-6-8-11-15/h2,6-8,10-11H,1,3-5,9,12-14H2,(H,18,19).
What are the key properties of benzyl 2-(oct-7-enoylamino)acetate?
benzyl 2-(oct-7-enoylamino)acetate has a molecular weight of 289.37 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(oct-7-enoylamino)acetate is sourced from PubChem (CID 71697886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).