(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate

C29H53NO5 — CID 46781652

IUPAC(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate
SMILES[2H]C([2H])([2H])C(C)CC(NC=O)C(=O)OC1CC(CCCCCCCCCCC)OC(=O)C1CCCCCC
InChIInChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24-21-27(25(28(32)34-24)19-17-10-8-6-2)35-29(33)26(30-22-31)20-23(3)4/h22-27H,5-21H2,1-4H3,(H,30,31)/i3D3
InChIKeyIYWNIYFHQZQPBP-HPRDVNIFSA-N
MW498.76 g/mol
LogP6.88
Rot. Bonds22

About (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate

(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate (PubChem CID 46781652) has the molecular formula C29H53NO5 and a molecular weight of 498.76 g/mol. Its IUPAC name is (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate.

Molecular Properties

Compound Name(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate
PubChem CID46781652
Molecular FormulaC29H53NO5
Molecular Weight498.76 g/mol
Exact Mass498.41
IUPAC Name(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate
SMILES[2H]C([2H])([2H])C(C)CC(NC=O)C(=O)OC1CC(CCCCCCCCCCC)OC(=O)C1CCCCCC
InChIInChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24-21-27(25(28(32)34-24)19-17-10-8-6-2)35-29(33)26(30-22-31)20-23(3)4/h22-27H,5-21H2,1-4H3,(H,30,31)/i3D3
InChIKeyIYWNIYFHQZQPBP-HPRDVNIFSA-N
XLogP6.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate?
The IUPAC name of (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate (CID 46781652) is (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate.
What is the SMILES notation for (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate?
The canonical SMILES for (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate is [2H]C([2H])([2H])C(C)CC(NC=O)C(=O)OC1CC(CCCCCCCCCCC)OC(=O)C1CCCCCC.
What is the InChIKey of (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate?
The InChIKey is IYWNIYFHQZQPBP-HPRDVNIFSA-N. The full InChI is InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24-21-27(25(28(32)34-24)19-17-10-8-6-2)35-29(33)26(30-22-31)20-23(3)4/h22-27H,5-21H2,1-4H3,(H,30,31)/i3D3.
What are the key properties of (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate?
(3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate has a molecular weight of 498.76 g/mol, XLogP of 6.88, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-2-oxo-6-undecyloxan-4-yl) 5,5,5-trideuterio-2-formamido-4-methylpentanoate is sourced from PubChem (CID 46781652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).