ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid

C14H27NO3 — CID 178171740

IUPACethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid
SMILESC=C(/C=C(\C)C(=O)O)NCC1CCO1.CC.CC
InChIInChI=1S/C10H15NO3.2C2H6/c1-7(10(12)13)5-8(2)11-6-9-3-4-14-9;2*1-2/h5,9,11H,2-4,6H2,1H3,(H,12,13);2*1-2H3/b7-5+;;
InChIKeyUBKYRYFKSYHYRE-WVKUUHRJSA-N
MW257.37 g/mol
LogP2.96
Rot. Bonds5

About ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid

ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid (PubChem CID 178171740) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid.

Molecular Properties

Compound Nameethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid
PubChem CID178171740
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nameethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid
SMILESC=C(/C=C(\C)C(=O)O)NCC1CCO1.CC.CC
InChIInChI=1S/C10H15NO3.2C2H6/c1-7(10(12)13)5-8(2)11-6-9-3-4-14-9;2*1-2/h5,9,11H,2-4,6H2,1H3,(H,12,13);2*1-2H3/b7-5+;;
InChIKeyUBKYRYFKSYHYRE-WVKUUHRJSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(oxetan-2-ylmethyl)acetamide
CID 166482133
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
ethane;3-methylsulfonyl-N-(oxetan-2-ylmethyl)propanamide
CID 176706755
N-(oxolan-2-ylmethyl)prop-2-enamide
CID 15332973
2-[(oxolan-2-ylmethylamino)methyl]prop-2-enoic acid
CID 103234748
3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid
CID 82327265
3-methyl-4-(oxan-2-ylmethylamino)but-2-enoic acid
CID 103243512
oxalic acid;N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 175652932
6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693
4-(2-methylprop-2-enoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 6472346
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid?
The IUPAC name of ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid (CID 178171740) is ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid.
What is the SMILES notation for ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid?
The canonical SMILES for ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid is C=C(/C=C(\C)C(=O)O)NCC1CCO1.CC.CC.
What is the InChIKey of ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid?
The InChIKey is UBKYRYFKSYHYRE-WVKUUHRJSA-N. The full InChI is InChI=1S/C10H15NO3.2C2H6/c1-7(10(12)13)5-8(2)11-6-9-3-4-14-9;2*1-2/h5,9,11H,2-4,6H2,1H3,(H,12,13);2*1-2H3/b7-5+;;.
What are the key properties of ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid?
ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid has a molecular weight of 257.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-methyl-4-(oxetan-2-ylmethylamino)penta-2,4-dienoic acid is sourced from PubChem (CID 178171740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).