(2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol

C48H88N2O4 — CID 158338347

IUPAC(2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol
SMILESCC(C)(C)C#CC(C)(C)CO.CC(C)(C)C#C[C@@H](N)CO.CC(C)C(C)(O)C#CC(C)(C)C.CC(C)C(O)C#CC(C)(C)C.CN(C)CC#CC(C)(C)C
InChIInChI=1S/C11H20O.2C10H18O.C9H17N.C8H15NO/c1-9(2)11(6,12)8-7-10(3,4)5;1-9(2,3)6-7-10(4,5)8-11;1-8(2)9(11)6-7-10(3,4)5;1-9(2,3)7-6-8-10(4)5;1-8(2,3)5-4-7(9)6-10/h9,12H,1-6H3;11H,8H2,1-5H3;8-9,11H,1-5H3;8H2,1-5H3;7,10H,6,9H2,1-3H3/t;;;;7-/m....1/s1
InChIKeyGQWAIGCWJFBGTL-RUDHABRPSA-N
MW757.24 g/mol
LogP8.50
Rot. Bonds5

About (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol

(2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol (PubChem CID 158338347) has the molecular formula C48H88N2O4 and a molecular weight of 757.24 g/mol. Its IUPAC name is (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol.

Molecular Properties

Compound Name(2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol
PubChem CID158338347
Molecular FormulaC48H88N2O4
Molecular Weight757.24 g/mol
Exact Mass756.67
IUPAC Name(2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol
SMILESCC(C)(C)C#CC(C)(C)CO.CC(C)(C)C#C[C@@H](N)CO.CC(C)C(C)(O)C#CC(C)(C)C.CC(C)C(O)C#CC(C)(C)C.CN(C)CC#CC(C)(C)C
InChIInChI=1S/C11H20O.2C10H18O.C9H17N.C8H15NO/c1-9(2)11(6,12)8-7-10(3,4)5;1-9(2,3)6-7-10(4,5)8-11;1-8(2)9(11)6-7-10(3,4)5;1-9(2,3)7-6-8-10(4)5;1-8(2,3)5-4-7(9)6-10/h9,12H,1-6H3;11H,8H2,1-5H3;8-9,11H,1-5H3;8H2,1-5H3;7,10H,6,9H2,1-3H3/t;;;;7-/m....1/s1
InChIKeyGQWAIGCWJFBGTL-RUDHABRPSA-N
XLogP8.50
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 58.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol with MolForge

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Related Compounds

(2S)-2-amino-5,5-dimethylhex-3-yn-1-ol
CID 58790036
2,2,5-trimethylhex-3-yn-1-ol
CID 176628997
6-hydroperoxy-2,3,6-trimethylhept-4-yn-3-ol
CID 23264637
(2S)-2-[2-hydroxypropan-2-yl(methyl)amino]propan-1-ol
CID 93483386
4-aminopent-2-yn-1-ol
CID 22024864
2,3-dimethylhex-4-yn-3-ol
CID 2753152
5-ethylsulfanyl-2,2-dimethylhex-3-yne
CID 102373655
(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
N-ethyl-3-hydroxy-2-methyl-N-(2-methylbutan-2-yl)propanamide
CID 146416839
2-[(3-amino-4,4-dimethylpentyl)-methylamino]propan-1-ol
CID 104554695
2-amino-N-(1-hydroxypropan-2-yl)-N,3,3-trimethylbutanamide
CID 104551690
5-methoxy-2,2-dimethyldec-3-yne-1,9-diol
CID 73333009

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol?
The IUPAC name of (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol (CID 158338347) is (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol.
What is the SMILES notation for (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol?
The canonical SMILES for (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol is CC(C)(C)C#CC(C)(C)CO.CC(C)(C)C#C[C@@H](N)CO.CC(C)C(C)(O)C#CC(C)(C)C.CC(C)C(O)C#CC(C)(C)C.CN(C)CC#CC(C)(C)C.
What is the InChIKey of (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol?
The InChIKey is GQWAIGCWJFBGTL-RUDHABRPSA-N. The full InChI is InChI=1S/C11H20O.2C10H18O.C9H17N.C8H15NO/c1-9(2)11(6,12)8-7-10(3,4)5;1-9(2,3)6-7-10(4,5)8-11;1-8(2)9(11)6-7-10(3,4)5;1-9(2,3)7-6-8-10(4)5;1-8(2,3)5-4-7(9)6-10/h9,12H,1-6H3;11H,8H2,1-5H3;8-9,11H,1-5H3;8H2,1-5H3;7,10H,6,9H2,1-3H3/t;;;;7-/m....1/s1.
What are the key properties of (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol?
(2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol has a molecular weight of 757.24 g/mol, XLogP of 8.50, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5,5-dimethylhex-3-yn-1-ol;2,3,6,6-tetramethylhept-4-yn-3-ol;2,2,5,5-tetramethylhex-3-yn-1-ol;N,N,4,4-tetramethylpent-2-yn-1-amine;2,6,6-trimethylhept-4-yn-3-ol is sourced from PubChem (CID 158338347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).