[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate

C14H25NO4 — CID 10333402

IUPAC[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)12(8-7-9-18-11(3)16)15-13(17)19-14(4,5)6/h7-8,10,12H,9H2,1-6H3,(H,15,17)/b8-7+/t12-/m1/s1
InChIKeyHKJZKFSSDRSBOS-ABZNLYFFSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds5

About [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate

[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate (PubChem CID 10333402) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
PubChem CID10333402
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
SMILESCC(=O)OC/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H25NO4/c1-10(2)12(8-7-9-18-11(3)16)15-13(17)19-14(4,5)6/h7-8,10,12H,9H2,1-6H3,(H,15,17)/b8-7+/t12-/m1/s1
InChIKeyHKJZKFSSDRSBOS-ABZNLYFFSA-N
XLogP2.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
CID 10062387
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
(2R)-3-(4-acetyloxybut-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140727813
ethyl (E,4S)-5-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hex-2-enoate
CID 139190717
ethyl (E)-7-acetyloxy-4-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 101209885
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
tert-butyl [(E)-4-methylpent-2-enyl] carbonate
CID 101385228
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate?
The IUPAC name of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate (CID 10333402) is [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate.
What is the SMILES notation for [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate?
The canonical SMILES for [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate is CC(=O)OC/C=C/[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate?
The InChIKey is HKJZKFSSDRSBOS-ABZNLYFFSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)12(8-7-9-18-11(3)16)15-13(17)19-14(4,5)6/h7-8,10,12H,9H2,1-6H3,(H,15,17)/b8-7+/t12-/m1/s1.
What are the key properties of [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate?
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate has a molecular weight of 271.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate is sourced from PubChem (CID 10333402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).