2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one

C17H31NO2 — CID 58590067

IUPAC2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)C1C(=O)CCCCCCCN1C
InChIInChI=1S/C17H31NO2/c1-4-5-11-14(2)17(20)16-15(19)12-9-7-6-8-10-13-18(16)3/h4-5,14,16-17,20H,6-13H2,1-3H3/b5-4+/t14-,16?,17-/m1/s1
InChIKeyAKTMNAGGLRUORM-ISIKGWIBSA-N
MW281.44 g/mol
LogP3.17
Rot. Bonds4

About 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one

2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one (PubChem CID 58590067) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one.

Molecular Properties

Compound Name2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
PubChem CID58590067
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
SMILESC/C=C/C[C@@H](C)[C@@H](O)C1C(=O)CCCCCCCN1C
InChIInChI=1S/C17H31NO2/c1-4-5-11-14(2)17(20)16-15(19)12-9-7-6-8-10-13-18(16)3/h4-5,14,16-17,20H,6-13H2,1-3H3/b5-4+/t14-,16?,17-/m1/s1
InChIKeyAKTMNAGGLRUORM-ISIKGWIBSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one with MolForge

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Launch Full Analysis

Related Compounds

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
(1-Hydroxy-3-oxoicosa-11,14-dien-2-yl)-trimethylazanium
CID 54362597
(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,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
(4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]dec-9-en-3-one
CID 57682389
(Z,4S,5R,6R)-5-hydroxy-2,6,9-trimethyl-4-[methyl(propan-2-yl)amino]undec-9-en-3-one
CID 57682390
(Z,4S,5R,6R)-5-hydroxy-2,6-dimethyl-4-[methyl(propan-2-yl)amino]undec-7-en-3-one
CID 57682399
(2S)-2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one
CID 57752456
(2S)-1-methyl-2-[(E,2R)-8,8,8-trideuterio-1-hydroxy-2-methyloct-4-enyl]piperidin-3-one
CID 58333044
(2S)-2-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-1-methylpiperidin-3-one
CID 58333053

Frequently Asked Questions

What is the IUPAC name of 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one?
The IUPAC name of 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one (CID 58590067) is 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one.
What is the SMILES notation for 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one?
The canonical SMILES for 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one is C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)CCCCCCCN1C.
What is the InChIKey of 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one?
The InChIKey is AKTMNAGGLRUORM-ISIKGWIBSA-N. The full InChI is InChI=1S/C17H31NO2/c1-4-5-11-14(2)17(20)16-15(19)12-9-7-6-8-10-13-18(16)3/h4-5,14,16-17,20H,6-13H2,1-3H3/b5-4+/t14-,16?,17-/m1/s1.
What are the key properties of 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one?
2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one has a molecular weight of 281.44 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1-methylazecan-3-one is sourced from PubChem (CID 58590067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).