1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one

C58H100N4O4 — CID 158921641

IUPAC1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
SMILESCC(=O)C1=CN(CC(C)C)CCC1(C)C.CC(C)CN1C=C(C(=O)CCCCC(=O)C2=CN(CC(C)C)CCC2(C)C)C(C)(C)CC1.CCC/C=C/CC(=O)C1=CN(C(C)C)CCC1(C)C
InChIInChI=1S/C28H48N2O2.C17H29NO.C13H23NO/c1-21(2)17-29-15-13-27(5,6)23(19-29)25(31)11-9-10-12-26(32)24-20-30(18-22(3)4)16-14-28(24,7)8;1-6-7-8-9-10-16(19)15-13-18(14(2)3)12-11-17(15,4)5;1-10(2)8-14-7-6-13(4,5)12(9-14)11(3)15/h19-22H,9-18H2,1-8H3;8-9,13-14H,6-7,10-12H2,1-5H3;9-10H,6-8H2,1-5H3/b;9-8+;
InChIKeyJHXFUHYBJGSAJO-NWALZDBPSA-N
MW917.46 g/mol
LogP13.40
Rot. Bonds20

About 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one

1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one (PubChem CID 158921641) has the molecular formula C58H100N4O4 and a molecular weight of 917.46 g/mol. Its IUPAC name is 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one.

Molecular Properties

Compound Name1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
PubChem CID158921641
Molecular FormulaC58H100N4O4
Molecular Weight917.46 g/mol
Exact Mass916.77
IUPAC Name1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one
SMILESCC(=O)C1=CN(CC(C)C)CCC1(C)C.CC(C)CN1C=C(C(=O)CCCCC(=O)C2=CN(CC(C)C)CCC2(C)C)C(C)(C)CC1.CCC/C=C/CC(=O)C1=CN(C(C)C)CCC1(C)C
InChIInChI=1S/C28H48N2O2.C17H29NO.C13H23NO/c1-21(2)17-29-15-13-27(5,6)23(19-29)25(31)11-9-10-12-26(32)24-20-30(18-22(3)4)16-14-28(24,7)8;1-6-7-8-9-10-16(19)15-13-18(14(2)3)12-11-17(15,4)5;1-10(2)8-14-7-6-13(4,5)12(9-14)11(3)15/h19-22H,9-18H2,1-8H3;8-9,13-14H,6-7,10-12H2,1-5H3;9-10H,6-8H2,1-5H3/b;9-8+;
InChIKeyJHXFUHYBJGSAJO-NWALZDBPSA-N
XLogP13.40
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.46
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
The IUPAC name of 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one (CID 158921641) is 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one.
What is the SMILES notation for 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
The canonical SMILES for 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one is CC(=O)C1=CN(CC(C)C)CCC1(C)C.CC(C)CN1C=C(C(=O)CCCCC(=O)C2=CN(CC(C)C)CCC2(C)C)C(C)(C)CC1.CCC/C=C/CC(=O)C1=CN(C(C)C)CCC1(C)C.
What is the InChIKey of 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
The InChIKey is JHXFUHYBJGSAJO-NWALZDBPSA-N. The full InChI is InChI=1S/C28H48N2O2.C17H29NO.C13H23NO/c1-21(2)17-29-15-13-27(5,6)23(19-29)25(31)11-9-10-12-26(32)24-20-30(18-22(3)4)16-14-28(24,7)8;1-6-7-8-9-10-16(19)15-13-18(14(2)3)12-11-17(15,4)5;1-10(2)8-14-7-6-13(4,5)12(9-14)11(3)15/h19-22H,9-18H2,1-8H3;8-9,13-14H,6-7,10-12H2,1-5H3;9-10H,6-8H2,1-5H3/b;9-8+;.
What are the key properties of 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one?
1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one has a molecular weight of 917.46 g/mol, XLogP of 13.40, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]hexane-1,6-dione;1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]ethanone;(E)-1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)hept-3-en-1-one is sourced from PubChem (CID 158921641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).