(E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one

C19H37NO2 — CID 131699304

IUPAC(E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one
SMILESCCCCC/C=C/CC(C)C(OC)C(NC)C(=O)CCCC
InChIInChI=1S/C19H37NO2/c1-6-8-10-11-12-13-14-16(3)19(22-5)18(20-4)17(21)15-9-7-2/h12-13,16,18-20H,6-11,14-15H2,1-5H3/b13-12+
InChIKeyRTFCOSZLHWTMTN-OUKQBFOZSA-N
MW311.51 g/mol
LogP4.51
Rot. Bonds14

About (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one

(E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one (PubChem CID 131699304) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one.

Molecular Properties

Compound Name(E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one
PubChem CID131699304
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name(E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one
SMILESCCCCC/C=C/CC(C)C(OC)C(NC)C(=O)CCCC
InChIInChI=1S/C19H37NO2/c1-6-8-10-11-12-13-14-16(3)19(22-5)18(20-4)17(21)15-9-7-2/h12-13,16,18-20H,6-11,14-15H2,1-5H3/b13-12+
InChIKeyRTFCOSZLHWTMTN-OUKQBFOZSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one?
The IUPAC name of (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one (CID 131699304) is (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one.
What is the SMILES notation for (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one?
The canonical SMILES for (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one is CCCCC/C=C/CC(C)C(OC)C(NC)C(=O)CCCC.
What is the InChIKey of (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one?
The InChIKey is RTFCOSZLHWTMTN-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H37NO2/c1-6-8-10-11-12-13-14-16(3)19(22-5)18(20-4)17(21)15-9-7-2/h12-13,16,18-20H,6-11,14-15H2,1-5H3/b13-12+.
What are the key properties of (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one?
(E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one has a molecular weight of 311.51 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methoxy-8-methyl-6-(methylamino)hexadec-10-en-5-one is sourced from PubChem (CID 131699304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).