(4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid

C14H23NO3 — CID 144679503

IUPAC(4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid
SMILESC=C/C=C\C=C\C(C(C)C(=O)O)N(O)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-7-8-9-10-12(11(2)13(16)17)15(18)14(3,4)5/h6-12,18H,1H2,2-5H3,(H,16,17)/b8-7-,10-9+
InChIKeyIOUFWPKHMTVFDB-UQGDGPGGSA-N
MW253.34 g/mol
LogP2.86
Rot. Bonds6

About (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid

(4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid (PubChem CID 144679503) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid.

Molecular Properties

Compound Name(4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid
PubChem CID144679503
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid
SMILESC=C/C=C\C=C\C(C(C)C(=O)O)N(O)C(C)(C)C
InChIInChI=1S/C14H23NO3/c1-6-7-8-9-10-12(11(2)13(16)17)15(18)14(3,4)5/h6-12,18H,1H2,2-5H3,(H,16,17)/b8-7-,10-9+
InChIKeyIOUFWPKHMTVFDB-UQGDGPGGSA-N
XLogP2.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid?
The IUPAC name of (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid (CID 144679503) is (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid.
What is the SMILES notation for (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid?
The canonical SMILES for (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid is C=C/C=C\C=C\C(C(C)C(=O)O)N(O)C(C)(C)C.
What is the InChIKey of (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid?
The InChIKey is IOUFWPKHMTVFDB-UQGDGPGGSA-N. The full InChI is InChI=1S/C14H23NO3/c1-6-7-8-9-10-12(11(2)13(16)17)15(18)14(3,4)5/h6-12,18H,1H2,2-5H3,(H,16,17)/b8-7-,10-9+.
What are the key properties of (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid?
(4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-3-[tert-butyl(hydroxy)amino]-2-methylnona-4,6,8-trienoic acid is sourced from PubChem (CID 144679503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).