(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione

C17H32N2O3 — CID 71315130

IUPAC(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
SMILESC/C=C/C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](NC)C(C)C)N(C)C
InChIInChI=1S/C17H32N2O3/c1-8-9-10-12(4)15(20)14(19(6)7)17(22)16(21)13(18-5)11(2)3/h8-9,11-15,18,20H,10H2,1-7H3/b9-8+/t12-,13+,14?,15-/m1/s1
InChIKeyNEIFYFOCFQBPTE-RMUVANJPSA-N
MW312.45 g/mol
LogP1.26
Rot. Bonds10

About (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione

(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione (PubChem CID 71315130) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione.

Molecular Properties

Compound Name(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
PubChem CID71315130
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
SMILESC/C=C/C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](NC)C(C)C)N(C)C
InChIInChI=1S/C17H32N2O3/c1-8-9-10-12(4)15(20)14(19(6)7)17(22)16(21)13(18-5)11(2)3/h8-9,11-15,18,20H,10H2,1-7H3/b9-8+/t12-,13+,14?,15-/m1/s1
InChIKeyNEIFYFOCFQBPTE-RMUVANJPSA-N
XLogP1.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione with MolForge

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Related Compounds

(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
butane;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide;(E,3S,7R,8R)-11,12,12,12-tetradeuterio-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315131
methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
CID 15735829
(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131
(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675800
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
(E,2R,6R,7R)-2-(butylamino)-10,11,11,11-tetradeuterio-5-(dimethylamino)-6-hydroxy-7-methylundec-9-ene-3,4-dione;(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315123
(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
CID 90846585
(E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 126593758
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
ethane;(3S,5R)-8,9,9,9-tetradeuterio-3-(dimethylamino)-4-hydroxy-5-methylnon-7-en-2-one
CID 158517713

Frequently Asked Questions

What is the IUPAC name of (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
The IUPAC name of (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione (CID 71315130) is (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione.
What is the SMILES notation for (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
The canonical SMILES for (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione is C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)C(=O)[C@@H](NC)C(C)C)N(C)C.
What is the InChIKey of (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
The InChIKey is NEIFYFOCFQBPTE-RMUVANJPSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-8-9-10-12(4)15(20)14(19(6)7)17(22)16(21)13(18-5)11(2)3/h8-9,11-15,18,20H,10H2,1-7H3/b9-8+/t12-,13+,14?,15-/m1/s1.
What are the key properties of (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione?
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione has a molecular weight of 312.45 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione is sourced from PubChem (CID 71315130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).