3-iminohex-4-en-2-yl acetate

C8H13NO2 — CID 123933445

IUPAC3-iminohex-4-en-2-yl acetate
SMILES[H]/N=C(\C=CC)C(C)OC(C)=O
InChIInChI=1S/C8H13NO2/c1-4-5-8(9)6(2)11-7(3)10/h4-6,9H,1-3H3/b5-4?,9-8+
InChIKeyKVNNEORQWNNTAB-JJTCNKLTSA-N
MW155.20 g/mol
LogP1.53
Rot. Bonds3

About 3-iminohex-4-en-2-yl acetate

3-iminohex-4-en-2-yl acetate (PubChem CID 123933445) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-iminohex-4-en-2-yl acetate.

Molecular Properties

Compound Name3-iminohex-4-en-2-yl acetate
PubChem CID123933445
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-iminohex-4-en-2-yl acetate
SMILES[H]/N=C(\C=CC)C(C)OC(C)=O
InChIInChI=1S/C8H13NO2/c1-4-5-8(9)6(2)11-7(3)10/h4-6,9H,1-3H3/b5-4?,9-8+
InChIKeyKVNNEORQWNNTAB-JJTCNKLTSA-N
XLogP1.53
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethylhept-2-en-4-imine
CID 123523897
[(Z)-1-acetyloxybut-2-enyl] acetate
CID 5363431
(2S)-2-acetyloxypropanoic acid
CID 6326324
(2S)-2-acetyloxypropanoate
CID 40784882
[(2S)-1-bromo-1-oxopropan-2-yl] acetate
CID 18637837
(2S)-2-acetyloxypropanoic acid;hydrochloride
CID 87235291
3-[(E)-but-2-enoyl]oxybutan-2-yl (E)-but-2-enoate
CID 101312230
2-acetyloxypropanoyl(trihydroxy)phosphanium
CID 57269878
2-(2-acetyloxypropanoyloxy)ethyl-trimethylazanium
CID 2009
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] acetate
CID 14241776

Frequently Asked Questions

What is the IUPAC name of 3-iminohex-4-en-2-yl acetate?
The IUPAC name of 3-iminohex-4-en-2-yl acetate (CID 123933445) is 3-iminohex-4-en-2-yl acetate.
What is the SMILES notation for 3-iminohex-4-en-2-yl acetate?
The canonical SMILES for 3-iminohex-4-en-2-yl acetate is [H]/N=C(\C=CC)C(C)OC(C)=O.
What is the InChIKey of 3-iminohex-4-en-2-yl acetate?
The InChIKey is KVNNEORQWNNTAB-JJTCNKLTSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-5-8(9)6(2)11-7(3)10/h4-6,9H,1-3H3/b5-4?,9-8+.
What are the key properties of 3-iminohex-4-en-2-yl acetate?
3-iminohex-4-en-2-yl acetate has a molecular weight of 155.20 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminohex-4-en-2-yl acetate is sourced from PubChem (CID 123933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).