9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid

C27H45NO6 — CID 91237102

About 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid

9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid (PubChem CID 91237102) has the molecular formula C27H45NO6 and a molecular weight of 479.66 g/mol. Its IUPAC name is 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid.

Molecular Properties

• Compound Name: 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid
• PubChem CID: 91237102
• Molecular Formula: C27H45NO6
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.32
• IUPAC Name: 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid
• SMILES: C=CC(C)=C(C=CCC)C(CCCCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H45NO6/c1-10-12-16-20(19(3)11-2)21(24(31)33-26(4,5)6)17-14-13-15-18-22(23(29)30)28-25(32)34-27(7,8)9/h11-12,16,21-22H,2,10,13-15,17-18H2,1,3-9H3,(H,28,32)(H,29,30)
• InChIKey: GAIYQLADPGRAPG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid?

The IUPAC name of 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid (CID 91237102) is 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid.

What is the SMILES notation for 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid?

The canonical SMILES for 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid is C=CC(C)=C(C=CCC)C(CCCCCC(NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid?

The InChIKey is GAIYQLADPGRAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO6/c1-10-12-16-20(19(3)11-2)21(24(31)33-26(4,5)6)17-14-13-15-18-22(23(29)30)28-25(32)34-27(7,8)9/h11-12,16,21-22H,2,10,13-15,17-18H2,1,3-9H3,(H,28,32)(H,29,30).

What are the key properties of 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid?

9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid has a molecular weight of 479.66 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid is sourced from PubChem (CID 91237102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).