(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one

C18H35NO2 — CID 20675800

IUPAC(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
SMILESC/C=C/CC(C)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C
InChIInChI=1S/C18H35NO2/c1-10-11-12-13(2)15(20)14(16(21)17(3,4)5)19(9)18(6,7)8/h10-11,13-15,20H,12H2,1-9H3/b11-10+
InChIKeyQVTOOJXNSCCGCK-ZHACJKMWSA-N
MW297.48 g/mol
LogP3.66
Rot. Bonds6

About (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one

(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one (PubChem CID 20675800) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one.

Molecular Properties

Compound Name(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
PubChem CID20675800
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
SMILESC/C=C/CC(C)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C
InChIInChI=1S/C18H35NO2/c1-10-11-12-13(2)15(20)14(16(21)17(3,4)5)19(9)18(6,7)8/h10-11,13-15,20H,12H2,1-9H3/b11-10+
InChIKeyQVTOOJXNSCCGCK-ZHACJKMWSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.66
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

(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
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315130
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
(E,4R,5R)-3-ethyl-5-methylnon-7-en-4-ol
CID 89149802
(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
(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,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
2,2,4-trimethylicosa-6,10,14,18-tetraen-3-one
CID 141425986
(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
CID 90846585
(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
CID 155352131
methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
CID 15735829

Frequently Asked Questions

What is the IUPAC name of (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
The IUPAC name of (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one (CID 20675800) is (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one.
What is the SMILES notation for (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
The canonical SMILES for (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one is C/C=C/CC(C)C(O)C(C(=O)C(C)(C)C)N(C)C(C)(C)C.
What is the InChIKey of (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
The InChIKey is QVTOOJXNSCCGCK-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H35NO2/c1-10-11-12-13(2)15(20)14(16(21)17(3,4)5)19(9)18(6,7)8/h10-11,13-15,20H,12H2,1-9H3/b11-10+.
What are the key properties of (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one?
(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one has a molecular weight of 297.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one is sourced from PubChem (CID 20675800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).