2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid

C14H25NO3 — CID 657736

IUPAC2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid
SMILESC=CCNC(=O)CC(C)C(CCCCC)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-6-7-8-12(14(17)18)11(3)10-13(16)15-9-5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,16)(H,17,18)
InChIKeyUMQNEISULVSVQF-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.60
Rot. Bonds10

About 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid

2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid (PubChem CID 657736) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid.

Molecular Properties

Compound Name2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid
PubChem CID657736
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid
SMILESC=CCNC(=O)CC(C)C(CCCCC)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-6-7-8-12(14(17)18)11(3)10-13(16)15-9-5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,16)(H,17,18)
InChIKeyUMQNEISULVSVQF-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Cyclohexylamino)-4-oxobutan-2-yl]heptanoic acid
CID 657819
2-[1-[2-Oxo-2-(prop-2-enylamino)ethyl]cyclopentyl]acetic acid
CID 4377350
2-[1-[2-(2-Methylprop-2-enylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 4387876
2-(3-Acetamidopropyl)decanoic acid
CID 21259502
(2S,4R)-2-(2-methylpropyl)-4-(octylcarbamoyl)hexanoic acid
CID 59734818
6-Oxo-4-pentylpiperidine-3-carboxylic acid
CID 70033566
(3S)-5-methyl-3-[2-[[(3S)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
CID 87267034
(3R)-5-methyl-3-[2-[[(3R)-oct-1-en-3-yl]amino]-2-oxoethyl]hexanoic acid
CID 87615441
12-Oxo-azacyclododecane-5-carboxylic acid
CID 89996627
(2S)-2-[3-oxo-3-(propylamino)propyl]hexanoic acid
CID 145101339
4-Cyclopentyl-5-(ethylamino)-5-oxopentanoic acid
CID 153794335
5-(Butylamino)-4-cyclopentyl-5-oxopentanoic acid
CID 157201488

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid?
The IUPAC name of 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid (CID 657736) is 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid.
What is the SMILES notation for 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid?
The canonical SMILES for 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid is C=CCNC(=O)CC(C)C(CCCCC)C(=O)O.
What is the InChIKey of 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid?
The InChIKey is UMQNEISULVSVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-7-8-12(14(17)18)11(3)10-13(16)15-9-5-2/h5,11-12H,2,4,6-10H2,1,3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid?
2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(prop-2-enylamino)butan-2-yl]heptanoic acid is sourced from PubChem (CID 657736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).