butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one

C19H39NO2 — CID 139600696

IUPACbutane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
SMILESCC=CCC(C)C(OC)C(NC)C(=O)CCCC.CCCC
InChIInChI=1S/C15H29NO2.C4H10/c1-6-8-10-12(3)15(18-5)14(16-4)13(17)11-9-7-2;1-3-4-2/h6,8,12,14-16H,7,9-11H2,1-5H3;3-4H2,1-2H3
InChIKeyJYBFIDBRBMLJKX-UHFFFAOYSA-N
MW313.53 g/mol
LogP4.76
Rot. Bonds11

About butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one

butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one (PubChem CID 139600696) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one.

Molecular Properties

Compound Namebutane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
PubChem CID139600696
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Namebutane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
SMILESCC=CCC(C)C(OC)C(NC)C(=O)CCCC.CCCC
InChIInChI=1S/C15H29NO2.C4H10/c1-6-8-10-12(3)15(18-5)14(16-4)13(17)11-9-7-2;1-3-4-2/h6,8,12,14-16H,7,9-11H2,1-5H3;3-4H2,1-2H3
InChIKeyJYBFIDBRBMLJKX-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R,8R,10E)-7-Methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one--butane (1/1)
CID 71749550
(E,7R,8R)-7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
CID 71749551
[(E)-6-hydroxy-7-methyl-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-4-oxoundec-9-en-5-yl]-methylazanide
CID 58003073
(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
CID 58003074
(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,4S,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 59346295
Diethyl 2-[(3-cyclopent-3-en-1-yl-3-oxopropyl)amino]nonanedioate
CID 70513480
3-[[3-[(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenyl]oxiran-2-yl]amino]-5-methylhexan-2-one
CID 129181069
butane;(E,7R,8R)-6-(dimethylamino)-7-hydroxy-8-methyldodec-10-en-5-one
CID 71315135
Cyclosporin H-d4
CID 71315137
(E,6R,7R,8R)-7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
CID 96364876
(E,6S,7R,8R)-7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one
CID 96364878

Frequently Asked Questions

What is the IUPAC name of butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one?
The IUPAC name of butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one (CID 139600696) is butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one.
What is the SMILES notation for butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one?
The canonical SMILES for butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one is CC=CCC(C)C(OC)C(NC)C(=O)CCCC.CCCC.
What is the InChIKey of butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one?
The InChIKey is JYBFIDBRBMLJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2.C4H10/c1-6-8-10-12(3)15(18-5)14(16-4)13(17)11-9-7-2;1-3-4-2/h6,8,12,14-16H,7,9-11H2,1-5H3;3-4H2,1-2H3.
What are the key properties of butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one?
butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one has a molecular weight of 313.53 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;7-methoxy-8-methyl-6-(methylamino)dodec-10-en-5-one is sourced from PubChem (CID 139600696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).