methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate

C35H69NO6 — CID 118229747

About methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate

methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate (PubChem CID 118229747) has the molecular formula C35H69NO6 and a molecular weight of 599.94 g/mol. Its IUPAC name is methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate
• PubChem CID: 118229747
• Molecular Formula: C35H69NO6
• Molecular Weight: 599.94 g/mol
• Exact Mass: 599.51
• IUPAC Name: methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate
• SMILES: COC(=O)CCCCCCCCCCC(=O)NC(COCCC(C)(C)C)(COCCC(C)(C)C)COCCC(C)(C)C
• InChI: InChI=1S/C35H69NO6/c1-32(2,3)21-24-40-27-35(28-41-25-22-33(4,5)6,29-42-26-23-34(7,8)9)36-30(37)19-17-15-13-11-12-14-16-18-20-31(38)39-10/h11-29H2,1-10H3,(H,36,37)
• InChIKey: CSUWQJPBFQJDDZ-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.94
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate?

The IUPAC name of methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate (CID 118229747) is methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate.

What is the SMILES notation for methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate?

The canonical SMILES for methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate is COC(=O)CCCCCCCCCCC(=O)NC(COCCC(C)(C)C)(COCCC(C)(C)C)COCCC(C)(C)C.

What is the InChIKey of methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate?

The InChIKey is CSUWQJPBFQJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69NO6/c1-32(2,3)21-24-40-27-35(28-41-25-22-33(4,5)6,29-42-26-23-34(7,8)9)36-30(37)19-17-15-13-11-12-14-16-18-20-31(38)39-10/h11-29H2,1-10H3,(H,36,37).

What are the key properties of methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate?

methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate has a molecular weight of 599.94 g/mol, XLogP of 8.27, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 118229747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).