5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

C12H21NO4 — CID 14163060

IUPAC5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESCC(C)=CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h6,9H,7H2,1-5H3,(H,13,16)(H,14,15)
InChIKeyYTDSOUMESZDICW-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.32
Rot. Bonds4

About 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (PubChem CID 14163060) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.

Molecular Properties

Compound Name5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
PubChem CID14163060
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESCC(C)=CCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h6,9H,7H2,1-5H3,(H,13,16)(H,14,15)
InChIKeyYTDSOUMESZDICW-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The IUPAC name of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (CID 14163060) is 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.
What is the SMILES notation for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The canonical SMILES for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is CC(C)=CCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The InChIKey is YTDSOUMESZDICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8(2)6-7-9(10(14)15)13-11(16)17-12(3,4)5/h6,9H,7H2,1-5H3,(H,13,16)(H,14,15).
What are the key properties of 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid has a molecular weight of 243.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is sourced from PubChem (CID 14163060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).