1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate

C96H173N7O9 — CID 158014792

IUPAC1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate
SMILESC=CC(=O)N1CCC(C(C)(C)C)C1.C=CC(=O)OC(C)(C)C(C)(C)C.C=CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)N(C)CC(C)(C)C
InChIInChI=1S/C14H26N2O.C13H26N2O.C13H22O.C12H24N2O.C12H20O.C11H19NO.C11H18O.C10H18O2/c1-7-10-16(12-14(2,3)4)13(17)9-8-11-15(5)6;1-7-15(11-13(2,3)4)12(16)9-8-10-14(5)6;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)10-14(6)11(15)8-7-9-13(4)5;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-7-8(11)12-10(5,6)9(2,3)4/h7-9H,1,10-12H2,2-6H3;8-9H,7,10-11H2,1-6H3;7H,4-6,8-10H2,1-3H3;7-8H,9-10H2,1-6H3;6H,4-5,7-9H2,1-3H3;5,9H,1,6-8H2,2-4H3;5H,4,6-8H2,1-3H3;7H,1H2,2-6H3/b2*9-8+;;8-7+;;;;
InChIKeyFFIBSOLMUQEKKX-YSLAALPXSA-N
MW1569.48 g/mol
LogP20.86
Rot. Bonds27

About 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate

1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate (PubChem CID 158014792) has the molecular formula C96H173N7O9 and a molecular weight of 1569.48 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate
PubChem CID158014792
Molecular FormulaC96H173N7O9
Molecular Weight1569.48 g/mol
Exact Mass1568.33
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate
SMILESC=CC(=O)N1CCC(C(C)(C)C)C1.C=CC(=O)OC(C)(C)C(C)(C)C.C=CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)N(C)CC(C)(C)C
InChIInChI=1S/C14H26N2O.C13H26N2O.C13H22O.C12H24N2O.C12H20O.C11H19NO.C11H18O.C10H18O2/c1-7-10-16(12-14(2,3)4)13(17)9-8-11-15(5)6;1-7-15(11-13(2,3)4)12(16)9-8-10-14(5)6;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)10-14(6)11(15)8-7-9-13(4)5;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-7-8(11)12-10(5,6)9(2,3)4/h7-9H,1,10-12H2,2-6H3;8-9H,7,10-11H2,1-6H3;7H,4-6,8-10H2,1-3H3;7-8H,9-10H2,1-6H3;6H,4-5,7-9H2,1-3H3;5,9H,1,6-8H2,2-4H3;5H,4,6-8H2,1-3H3;7H,1H2,2-6H3/b2*9-8+;;8-7+;;;;
InChIKeyFFIBSOLMUQEKKX-YSLAALPXSA-N
XLogP20.86
TPSA168.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001569.48
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate (CID 158014792) is 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate is C=CC(=O)N1CCC(C(C)(C)C)C1.C=CC(=O)OC(C)(C)C(C)(C)C.C=CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CC(C)(C)CCC(=O)C1=CCC1.CC(C)(C)CCC(=O)C1=CCCC1.CC(C)(C)CCC(=O)C1=CCCCC1.CCN(CC(C)(C)C)C(=O)/C=C/CN(C)C.CN(C)C/C=C/C(=O)N(C)CC(C)(C)C.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate?
The InChIKey is FFIBSOLMUQEKKX-YSLAALPXSA-N. The full InChI is InChI=1S/C14H26N2O.C13H26N2O.C13H22O.C12H24N2O.C12H20O.C11H19NO.C11H18O.C10H18O2/c1-7-10-16(12-14(2,3)4)13(17)9-8-11-15(5)6;1-7-15(11-13(2,3)4)12(16)9-8-10-14(5)6;1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;1-12(2,3)10-14(6)11(15)8-7-9-13(4)5;1-12(2,3)9-8-11(13)10-6-4-5-7-10;1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-11(2,3)8-7-10(12)9-5-4-6-9;1-7-8(11)12-10(5,6)9(2,3)4/h7-9H,1,10-12H2,2-6H3;8-9H,7,10-11H2,1-6H3;7H,4-6,8-10H2,1-3H3;7-8H,9-10H2,1-6H3;6H,4-5,7-9H2,1-3H3;5,9H,1,6-8H2,2-4H3;5H,4,6-8H2,1-3H3;7H,1H2,2-6H3/b2*9-8+;;8-7+;;;;.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate?
1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate has a molecular weight of 1569.48 g/mol, XLogP of 20.86, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-ethylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-methylbut-2-enamide;(E)-4-(dimethylamino)-N-(2,2-dimethylpropyl)-N-prop-2-enylbut-2-enamide;2,3,3-trimethylbutan-2-yl prop-2-enoate is sourced from PubChem (CID 158014792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).