[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate

C12H23NO2 — CID 131888386

IUPAC[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
SMILESCCN(CC)[C@H](C)/C=C/[C@H](C)OC(C)=O
InChIInChI=1S/C12H23NO2/c1-6-13(7-2)10(3)8-9-11(4)15-12(5)14/h8-11H,6-7H2,1-5H3/b9-8+/t10-,11+/m1/s1
InChIKeyPXPPTTRLDNVGHK-OJLMFNQTSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds6

About [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate

[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate (PubChem CID 131888386) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
PubChem CID131888386
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
SMILESCCN(CC)[C@H](C)/C=C/[C@H](C)OC(C)=O
InChIInChI=1S/C12H23NO2/c1-6-13(7-2)10(3)8-9-11(4)15-12(5)14/h8-11H,6-7H2,1-5H3/b9-8+/t10-,11+/m1/s1
InChIKeyPXPPTTRLDNVGHK-OJLMFNQTSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
(E,5S)-5-(diethylamino)hex-3-en-2-one
CID 177230850
[(E)-4-tributylstannylbut-3-en-2-yl] acetate
CID 14112699
1-(diethylamino)ethyl acetate;hydrochloride
CID 175006388
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
5-methylsulfonyloxyhex-3-en-2-yl acetate
CID 123401405
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
[(2R)-but-3-en-2-yl] acetate
CID 11378468
propane;propan-2-yl acetate
CID 23325886

Frequently Asked Questions

What is the IUPAC name of [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate?
The IUPAC name of [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate (CID 131888386) is [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate is CCN(CC)[C@H](C)/C=C/[C@H](C)OC(C)=O.
What is the InChIKey of [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate?
The InChIKey is PXPPTTRLDNVGHK-OJLMFNQTSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-13(7-2)10(3)8-9-11(4)15-12(5)14/h8-11H,6-7H2,1-5H3/b9-8+/t10-,11+/m1/s1.
What are the key properties of [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate?
[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate has a molecular weight of 213.32 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate is sourced from PubChem (CID 131888386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).