2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate

C29H39NO3 — CID 102262638

IUPAC2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate
SMILESCCC(=O)CC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H39NO3/c1-8-23(31)19-20-24(26(32)33-27(28(2,3)4)29(5,6)7)30-25(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,24,27H,8,19-20H2,1-7H3/t24-/m1/s1
InChIKeySULCVHPLYLMURS-XMMPIXPASA-N
MW449.64 g/mol
LogP6.66
Rot. Bonds9

About 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate

2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate (PubChem CID 102262638) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate
PubChem CID102262638
Molecular FormulaC29H39NO3
Molecular Weight449.64 g/mol
Exact Mass449.29
IUPAC Name2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate
SMILESCCC(=O)CC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H39NO3/c1-8-23(31)19-20-24(26(32)33-27(28(2,3)4)29(5,6)7)30-25(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,24,27H,8,19-20H2,1-7H3/t24-/m1/s1
InChIKeySULCVHPLYLMURS-XMMPIXPASA-N
XLogP6.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate?
The IUPAC name of 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate (CID 102262638) is 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate.
What is the SMILES notation for 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate?
The canonical SMILES for 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate is CCC(=O)CC[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate?
The InChIKey is SULCVHPLYLMURS-XMMPIXPASA-N. The full InChI is InChI=1S/C29H39NO3/c1-8-23(31)19-20-24(26(32)33-27(28(2,3)4)29(5,6)7)30-25(21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,24,27H,8,19-20H2,1-7H3/t24-/m1/s1.
What are the key properties of 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate?
2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate has a molecular weight of 449.64 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentan-3-yl (2R)-2-(benzhydrylideneamino)-5-oxoheptanoate is sourced from PubChem (CID 102262638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).