(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one

C16H31NO2 — CID 58604717

IUPAC(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C16H31NO2/c1-8-9-10-13(6)16(19)14(15(18)11(2)3)17(7)12(4)5/h8-9,11-14,16,19H,10H2,1-7H3/b9-8+/t13-,14-,16-/m1/s1
InChIKeyDDXKEBLWYMFMIS-MXGUUFQVSA-N
MW269.43 g/mol
LogP2.88
Rot. Bonds8

About (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one

(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one (PubChem CID 58604717) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one.

Molecular Properties

Compound Name(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
PubChem CID58604717
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C16H31NO2/c1-8-9-10-13(6)16(19)14(15(18)11(2)3)17(7)12(4)5/h8-9,11-14,16,19H,10H2,1-7H3/b9-8+/t13-,14-,16-/m1/s1
InChIKeyDDXKEBLWYMFMIS-MXGUUFQVSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one with MolForge

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Related Compounds

(4S,5R,6R,7E,9E)-11,11,11-trifluoro-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682407
4-Methyl-4-[(E)-2-butenyl]-4,N-dimethyl-threonine
CID 5289446
actinium;(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675799
actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675840
actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675841
(4S,5R,6R,7E)-5-hydroxy-2,6,10-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682360
(4S,5R,6R,7Z)-5-hydroxy-2,6,10-trimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682361
(E,4R,5R,6S)-5-hydroxy-4,8-dimethyl-6-[methyl(propan-2-yl)amino]-7-oxonon-2-enenitrile
CID 57682362
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-7-en-3-one
CID 57682369
(4S,5R,6R,7E,9E)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undeca-7,9-dien-3-one
CID 57682376
(4S,5R,6R,9Z)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dodeca-9,11-dien-3-one
CID 57682378
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]non-7-en-3-one
CID 57682379

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one?
The IUPAC name of (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one (CID 58604717) is (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one.
What is the SMILES notation for (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one?
The canonical SMILES for (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one is C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(C)C)N(C)C(C)C.
What is the InChIKey of (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one?
The InChIKey is DDXKEBLWYMFMIS-MXGUUFQVSA-N. The full InChI is InChI=1S/C16H31NO2/c1-8-9-10-13(6)16(19)14(15(18)11(2)3)17(7)12(4)5/h8-9,11-14,16,19H,10H2,1-7H3/b9-8+/t13-,14-,16-/m1/s1.
What are the key properties of (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one?
(E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one has a molecular weight of 269.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]dec-8-en-3-one is sourced from PubChem (CID 58604717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).