N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

C74H112N2O16 — CID 157301288

IUPACN-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=CC1(OC(=O)C(=C)C)CCCC1.C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C17H27NO2.C15H21NO2.C13H22O2.C11H16O2.C10H16O4.C8H10O4/c1-4-16(2,3)14(19)18-15(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-9(2)13(17)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5(2)7(9)12-6-3-4-11-8(6)10/h11-13H,4-10H2,1-3H3,(H,18,19,20);10-12H,1,3-8H2,2H3,(H,16,17,18);6H,2,5,7-10H2,1,3-4H3;4H,1-2,5-8H2,3H3;7H,4-6H2,1-3H3;6H,1,3-4H2,2H3
InChIKeyBBXVZZKKDLBHQP-UHFFFAOYSA-N
MW1285.71 g/mol
LogP13.48
Rot. Bonds17

About N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate

N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (PubChem CID 157301288) has the molecular formula C74H112N2O16 and a molecular weight of 1285.71 g/mol. Its IUPAC name is N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound NameN-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
PubChem CID157301288
Molecular FormulaC74H112N2O16
Molecular Weight1285.71 g/mol
Exact Mass1284.80
IUPAC NameN-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=CC1(OC(=O)C(=C)C)CCCC1.C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O
InChIInChI=1S/C17H27NO2.C15H21NO2.C13H22O2.C11H16O2.C10H16O4.C8H10O4/c1-4-16(2,3)14(19)18-15(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-9(2)13(17)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5(2)7(9)12-6-3-4-11-8(6)10/h11-13H,4-10H2,1-3H3,(H,18,19,20);10-12H,1,3-8H2,2H3,(H,16,17,18);6H,2,5,7-10H2,1,3-4H3;4H,1-2,5-8H2,3H3;7H,4-6H2,1-3H3;6H,1,3-4H2,2H3
InChIKeyBBXVZZKKDLBHQP-UHFFFAOYSA-N
XLogP13.48
TPSA250.14 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.71
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The IUPAC name of N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate (CID 157301288) is N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.C=C(C)C(=O)OC1CCOC1=O.C=CC1(OC(=O)C(=C)C)CCCC1.C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)NC(=O)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.
What is the InChIKey of N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
The InChIKey is BBXVZZKKDLBHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.C15H21NO2.C13H22O2.C11H16O2.C10H16O4.C8H10O4/c1-4-16(2,3)14(19)18-15(20)17-8-11-5-12(9-17)7-13(6-11)10-17;1-9(2)13(17)16-14(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;1-5(2)7(9)12-6-3-4-11-8(6)10/h11-13H,4-10H2,1-3H3,(H,18,19,20);10-12H,1,3-8H2,2H3,(H,16,17,18);6H,2,5,7-10H2,1,3-4H3;4H,1-2,5-8H2,3H3;7H,4-6H2,1-3H3;6H,1,3-4H2,2H3.
What are the key properties of N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate?
N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate has a molecular weight of 1285.71 g/mol, XLogP of 13.48, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutanoyl)adamantane-1-carboxamide;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2-methylprop-2-enoate;N-(2-methylprop-2-enoyl)adamantane-1-carboxamide;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 157301288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).