(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate

C98H179N5O12 — CID 159100632

IUPAC(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
SMILESC.C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)NC(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C13H25NO2.C13H22O.C12H20O.C11H20O2.C11H18O.C10H20N2O.C10H19NO.C10H18O2.C7H13NO.CH4/c1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-7-8-9(12)13-11(5,6)10(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-10(2,3)11-9(13)7-6-8-12(4)5;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4;1-5-6(9)8-7(2,3)4;/h8-9H,10H2,1-7H3;7H,4-6,8-10H2,1-3H3;6H,4-5,7-9H2,1-3H3;7-8H,1-6H3;5H,4,6-8H2,1-3H3;6-7H,8H2,1-5H3,(H,11,13);6-7H,8H2,1-5H3;7H,1H2,2-6H3;5H,1H2,2-4H3,(H,8,9);1H4/b9-8+;;;8-7+;;2*7-6+;;;
InChIKeyKDFQAMBAPXBVDV-DEANUYIDSA-N
MW1619.53 g/mol
LogP22.88
Rot. Bonds24

About (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate

(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate (PubChem CID 159100632) has the molecular formula C98H179N5O12 and a molecular weight of 1619.53 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
PubChem CID159100632
Molecular FormulaC98H179N5O12
Molecular Weight1619.53 g/mol
Exact Mass1618.36
IUPAC Name(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate
SMILESC.C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)NC(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C
InChIInChI=1S/C13H25NO2.C13H22O.C12H20O.C11H20O2.C11H18O.C10H20N2O.C10H19NO.C10H18O2.C7H13NO.CH4/c1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-7-8-9(12)13-11(5,6)10(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-10(2,3)11-9(13)7-6-8-12(4)5;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4;1-5-6(9)8-7(2,3)4;/h8-9H,10H2,1-7H3;7H,4-6,8-10H2,1-3H3;6H,4-5,7-9H2,1-3H3;7-8H,1-6H3;5H,4,6-8H2,1-3H3;6-7H,8H2,1-5H3,(H,11,13);6-7H,8H2,1-5H3;7H,1H2,2-6H3;5H,1H2,2-4H3,(H,8,9);1H4/b9-8+;;;8-7+;;2*7-6+;;;
InChIKeyKDFQAMBAPXBVDV-DEANUYIDSA-N
XLogP22.88
TPSA215.10 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.53
LogP ≤ 522.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The IUPAC name of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate (CID 159100632) is (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate.
What is the SMILES notation for (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The canonical SMILES for (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate is C.C/C=C/C(=O)OC(C)(C)C(C)(C)C.C=CC(=O)NC(C)(C)C.C=CC(=O)OC(C)(C)C(C)(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CN(C)C/C=C/C(=O)C(C)(C)C.CN(C)C/C=C/C(=O)NC(C)(C)C.CN(C)C/C=C/C(=O)OC(C)(C)C(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The InChIKey is KDFQAMBAPXBVDV-DEANUYIDSA-N. The full InChI is InChI=1S/C13H25NO2.C13H22O.C12H20O.C11H20O2.C11H18O.C10H20N2O.C10H19NO.C10H18O2.C7H13NO.CH4/c1-12(2,3)13(4,5)16-11(15)9-8-10-14(6)7;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-7-8-9(12)13-11(5,6)10(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-10(2,3)11-9(13)7-6-8-12(4)5;1-10(2,3)9(12)7-6-8-11(4)5;1-7-8(11)12-10(5,6)9(2,3)4;1-5-6(9)8-7(2,3)4;/h8-9H,10H2,1-7H3;7H,4-6,8-10H2,1-3H3;6H,4-5,7-9H2,1-3H3;7-8H,1-6H3;5H,4,6-8H2,1-3H3;6-7H,8H2,1-5H3,(H,11,13);6-7H,8H2,1-5H3;7H,1H2,2-6H3;5H,1H2,2-4H3,(H,8,9);1H4/b9-8+;;;8-7+;;2*7-6+;;;.
What are the key properties of (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate?
(E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate has a molecular weight of 1619.53 g/mol, XLogP of 22.88, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(dimethylamino)but-2-enamide;N-tert-butylprop-2-enamide;1-(cyclobuten-1-yl)-4,4-dimethylpentan-1-one;1-(cyclohexen-1-yl)-4,4-dimethylpentan-1-one;1-(cyclopenten-1-yl)-4,4-dimethylpentan-1-one;(E)-6-(dimethylamino)-2,2-dimethylhex-4-en-3-one;methane;2,3,3-trimethylbutan-2-yl (E)-but-2-enoate;2,3,3-trimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate;2,3,3-trimethylbutan-2-yl prop-2-enoate is sourced from PubChem (CID 159100632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).