[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate

C18H25NO4 — CID 135032657

IUPAC[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
SMILESC/C(=C\CCNC(=O)OC(C)(C)C)COC(=O)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-14(9-8-12-19-17(21)23-18(2,3)4)13-22-16(20)15-10-6-5-7-11-15/h5-7,9-11H,8,12-13H2,1-4H3,(H,19,21)/b14-9+
InChIKeyYRBVISMBEJXFDT-NTEUORMPSA-N
MW319.40 g/mol
LogP3.70
Rot. Bonds6

About [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate

[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate (PubChem CID 135032657) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate.

Molecular Properties

Compound Name[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
PubChem CID135032657
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
SMILESC/C(=C\CCNC(=O)OC(C)(C)C)COC(=O)c1ccccc1
InChIInChI=1S/C18H25NO4/c1-14(9-8-12-19-17(21)23-18(2,3)4)13-22-16(20)15-10-6-5-7-11-15/h5-7,9-11H,8,12-13H2,1-4H3,(H,19,21)/b14-9+
InChIKeyYRBVISMBEJXFDT-NTEUORMPSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate
CID 18322978
2-methylpent-2-enyl benzoate
CID 67081704
[(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienyl] benzoate
CID 57418029
[(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienyl] benzoate
CID 11265797
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
[(2E,6Z,10E,14Z)-16-benzoyloxy-7-(benzoyloxymethyl)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl] benzoate
CID 70558302
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate?
The IUPAC name of [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate (CID 135032657) is [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate.
What is the SMILES notation for [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate?
The canonical SMILES for [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate is C/C(=C\CCNC(=O)OC(C)(C)C)COC(=O)c1ccccc1.
What is the InChIKey of [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate?
The InChIKey is YRBVISMBEJXFDT-NTEUORMPSA-N. The full InChI is InChI=1S/C18H25NO4/c1-14(9-8-12-19-17(21)23-18(2,3)4)13-22-16(20)15-10-6-5-7-11-15/h5-7,9-11H,8,12-13H2,1-4H3,(H,19,21)/b14-9+.
What are the key properties of [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate?
[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate has a molecular weight of 319.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate is sourced from PubChem (CID 135032657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).