2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide

C86H163Cl3N8O10 — CID 157163360

IUPAC2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC/C=C/C(=O)NCC(C)(C)C.C=CC(=O)CCCC(C)(C)C.C=CC(=O)NCC(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCCC(=O)CCl.CC(C)(C)CNC(=O)C1(C#N)CC1.CC(C)(C)CNC(=O)CCl.CN(C)C/C=C/C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl
InChIInChI=1S/C11H22N2O.C10H16N2O.C10H18O.C9H18ClNO.C9H17ClO.C9H17NO.C8H15NO.C7H14ClNO.C7H14O.C6H12O/c1-11(2,3)9-12-10(14)7-6-8-13(4)5;1-9(2,3)7-12-8(13)10(6-11)4-5-10;1-5-9(11)7-6-8-10(2,3)4;1-9(2,3)5-6-11(4)8(12)7-10;1-9(2,3)6-4-5-8(11)7-10;1-5-6-8(11)10-7-9(2,3)4;1-5-7(10)9-6-8(2,3)4;1-7(2,3)5-9-6(10)4-8;1-7(2,3)4-6-5-8-6;1-6(2,3)5-4-7-5/h6-7H,8-9H2,1-5H3,(H,12,14);4-5,7H2,1-3H3,(H,12,13);5H,1,6-8H2,2-4H3;5-7H2,1-4H3;4-7H2,1-3H3;5-6H,7H2,1-4H3,(H,10,11);5H,1,6H2,2-4H3,(H,9,10);4-5H2,1-3H3,(H,9,10);6H,4-5H2,1-3H3;5H,4H2,1-3H3/b7-6+;;;;;6-5+;;;;
InChIKeyAMPXUNQSDFXUCT-GZVSNBJHSA-N
MW1575.65 g/mol
LogP18.51
Rot. Bonds24

About 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide

2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide (PubChem CID 157163360) has the molecular formula C86H163Cl3N8O10 and a molecular weight of 1575.65 g/mol. Its IUPAC name is 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide
PubChem CID157163360
Molecular FormulaC86H163Cl3N8O10
Molecular Weight1575.65 g/mol
Exact Mass1573.16
IUPAC Name2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide
SMILESC/C=C/C(=O)NCC(C)(C)C.C=CC(=O)CCCC(C)(C)C.C=CC(=O)NCC(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCCC(=O)CCl.CC(C)(C)CNC(=O)C1(C#N)CC1.CC(C)(C)CNC(=O)CCl.CN(C)C/C=C/C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl
InChIInChI=1S/C11H22N2O.C10H16N2O.C10H18O.C9H18ClNO.C9H17ClO.C9H17NO.C8H15NO.C7H14ClNO.C7H14O.C6H12O/c1-11(2,3)9-12-10(14)7-6-8-13(4)5;1-9(2,3)7-12-8(13)10(6-11)4-5-10;1-5-9(11)7-6-8-10(2,3)4;1-9(2,3)5-6-11(4)8(12)7-10;1-9(2,3)6-4-5-8(11)7-10;1-5-6-8(11)10-7-9(2,3)4;1-5-7(10)9-6-8(2,3)4;1-7(2,3)5-9-6(10)4-8;1-7(2,3)4-6-5-8-6;1-6(2,3)5-4-7-5/h6-7H,8-9H2,1-5H3,(H,12,14);4-5,7H2,1-3H3,(H,12,13);5H,1,6-8H2,2-4H3;5-7H2,1-4H3;4-7H2,1-3H3;5-6H,7H2,1-4H3,(H,10,11);5H,1,6H2,2-4H3,(H,9,10);4-5H2,1-3H3,(H,9,10);6H,4-5H2,1-3H3;5H,4H2,1-3H3/b7-6+;;;;;6-5+;;;;
InChIKeyAMPXUNQSDFXUCT-GZVSNBJHSA-N
XLogP18.51
TPSA252.04 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001575.65
LogP ≤ 518.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
The IUPAC name of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide (CID 157163360) is 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide.
What is the SMILES notation for 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
The canonical SMILES for 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide is C/C=C/C(=O)NCC(C)(C)C.C=CC(=O)CCCC(C)(C)C.C=CC(=O)NCC(C)(C)C.CC(C)(C)C1CO1.CC(C)(C)CC1CO1.CC(C)(C)CCCC(=O)CCl.CC(C)(C)CNC(=O)C1(C#N)CC1.CC(C)(C)CNC(=O)CCl.CN(C)C/C=C/C(=O)NCC(C)(C)C.CN(CCC(C)(C)C)C(=O)CCl.
What is the InChIKey of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
The InChIKey is AMPXUNQSDFXUCT-GZVSNBJHSA-N. The full InChI is InChI=1S/C11H22N2O.C10H16N2O.C10H18O.C9H18ClNO.C9H17ClO.C9H17NO.C8H15NO.C7H14ClNO.C7H14O.C6H12O/c1-11(2,3)9-12-10(14)7-6-8-13(4)5;1-9(2,3)7-12-8(13)10(6-11)4-5-10;1-5-9(11)7-6-8-10(2,3)4;1-9(2,3)5-6-11(4)8(12)7-10;1-9(2,3)6-4-5-8(11)7-10;1-5-6-8(11)10-7-9(2,3)4;1-5-7(10)9-6-8(2,3)4;1-7(2,3)5-9-6(10)4-8;1-7(2,3)4-6-5-8-6;1-6(2,3)5-4-7-5/h6-7H,8-9H2,1-5H3,(H,12,14);4-5,7H2,1-3H3,(H,12,13);5H,1,6-8H2,2-4H3;5-7H2,1-4H3;4-7H2,1-3H3;5-6H,7H2,1-4H3,(H,10,11);5H,1,6H2,2-4H3,(H,9,10);4-5H2,1-3H3,(H,9,10);6H,4-5H2,1-3H3;5H,4H2,1-3H3/b7-6+;;;;;6-5+;;;;.
What are the key properties of 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide?
2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide has a molecular weight of 1575.65 g/mol, XLogP of 18.51, 24 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyloxirane;2-chloro-N-(3,3-dimethylbutyl)-N-methylacetamide;1-chloro-6,6-dimethylheptan-2-one;2-chloro-N-(2,2-dimethylpropyl)acetamide;1-cyano-N-(2,2-dimethylpropyl)cyclopropane-1-carboxamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)but-2-enamide;7,7-dimethyloct-1-en-3-one;(E)-N-(2,2-dimethylpropyl)but-2-enamide;2-(2,2-dimethylpropyl)oxirane;N-(2,2-dimethylpropyl)prop-2-enamide is sourced from PubChem (CID 157163360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).