(2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate

C32H49NO5 — CID 162116029

IUPAC(2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate
SMILESCOCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO2.C16H26O3/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11;1-16(19-15(17)4-3-5-18-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1H3;11-14H,3-10H2,1-2H3
InChIKeyZGTUFMWLXNSLOK-UHFFFAOYSA-N
MW527.75 g/mol
LogP6.61
Rot. Bonds9

About (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate

(2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate (PubChem CID 162116029) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate
PubChem CID162116029
Molecular FormulaC32H49NO5
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Name(2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate
SMILESCOCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO2.C16H26O3/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11;1-16(19-15(17)4-3-5-18-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1H3;11-14H,3-10H2,1-2H3
InChIKeyZGTUFMWLXNSLOK-UHFFFAOYSA-N
XLogP6.61
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-Methyl-2-adamantyl) 4-isocyanobutanoate
CID 20625873
(2-Methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate
CID 157443820

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate (CID 162116029) is (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate is COCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate?
The InChIKey is ZGTUFMWLXNSLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C16H26O3/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11;1-16(19-15(17)4-3-5-18-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1H3;11-14H,3-10H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate?
(2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate has a molecular weight of 527.75 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate is sourced from PubChem (CID 162116029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).