(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid

C23H42FNO4 — CID 134852958

IUPAC(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid
SMILESCCCCCCCCCCCCC/C=C(\F)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H42FNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)18-20(21(26)27)25-22(28)29-23(2,3)4/h17,20H,5-16,18H2,1-4H3,(H,25,28)(H,26,27)/b19-17-/t20-/m1/s1
InChIKeyMOKGYZVMGFEVQH-BZYWECANSA-N
MW415.59 g/mol
LogP6.91
Rot. Bonds16

About (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid

(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid (PubChem CID 134852958) has the molecular formula C23H42FNO4 and a molecular weight of 415.59 g/mol. Its IUPAC name is (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid.

Molecular Properties

Compound Name(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid
PubChem CID134852958
Molecular FormulaC23H42FNO4
Molecular Weight415.59 g/mol
Exact Mass415.31
IUPAC Name(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid
SMILESCCCCCCCCCCCCC/C=C(\F)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H42FNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)18-20(21(26)27)25-22(28)29-23(2,3)4/h17,20H,5-16,18H2,1-4H3,(H,25,28)(H,26,27)/b19-17-/t20-/m1/s1
InChIKeyMOKGYZVMGFEVQH-BZYWECANSA-N
XLogP6.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid?
The IUPAC name of (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid (CID 134852958) is (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid.
What is the SMILES notation for (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid?
The canonical SMILES for (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid is CCCCCCCCCCCCC/C=C(\F)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid?
The InChIKey is MOKGYZVMGFEVQH-BZYWECANSA-N. The full InChI is InChI=1S/C23H42FNO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)18-20(21(26)27)25-22(28)29-23(2,3)4/h17,20H,5-16,18H2,1-4H3,(H,25,28)(H,26,27)/b19-17-/t20-/m1/s1.
What are the key properties of (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid?
(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid has a molecular weight of 415.59 g/mol, XLogP of 6.91, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid is sourced from PubChem (CID 134852958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).