(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid

C23H43NO4 — CID 12989724

IUPAC(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(25)26)24-22(27)28-23(2,3)4/h12-13,20H,5-11,14-19H2,1-4H3,(H,24,27)(H,25,26)/b13-12-/t20-/m0/s1
InChIKeyYXJGSNREBAWYKG-CBUFDYBVSA-N
MW397.60 g/mol
LogP6.61
Rot. Bonds16

About (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid

(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid (PubChem CID 12989724) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid
PubChem CID12989724
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(25)26)24-22(27)28-23(2,3)4/h12-13,20H,5-11,14-19H2,1-4H3,(H,24,27)(H,25,26)/b13-12-/t20-/m0/s1
InChIKeyYXJGSNREBAWYKG-CBUFDYBVSA-N
XLogP6.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid?
The IUPAC name of (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid (CID 12989724) is (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid.
What is the SMILES notation for (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid?
The canonical SMILES for (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid?
The InChIKey is YXJGSNREBAWYKG-CBUFDYBVSA-N. The full InChI is InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21(25)26)24-22(27)28-23(2,3)4/h12-13,20H,5-11,14-19H2,1-4H3,(H,24,27)(H,25,26)/b13-12-/t20-/m0/s1.
What are the key properties of (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid?
(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid has a molecular weight of 397.60 g/mol, XLogP of 6.61, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-9-enoic acid is sourced from PubChem (CID 12989724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).