5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid

C13H21NO3 — CID 55157304

IUPAC5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC=CCN(CC=C)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H21NO3/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(16)17/h5-6H,1-2,7-10H2,3-4H3,(H,16,17)
InChIKeyLICRAEDIAUSQBU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.08
Rot. Bonds8

About 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid

5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 55157304) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID55157304
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC=CCN(CC=C)C(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C13H21NO3/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(16)17/h5-6H,1-2,7-10H2,3-4H3,(H,16,17)
InChIKeyLICRAEDIAUSQBU-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-methoxyethyl(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 103338494
5-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934239
2-[(3-amino-3-methylbutanoyl)-prop-2-enylamino]acetic acid
CID 79261884
3,3,3-trifluoro-N,N-bis(prop-2-enyl)propanamide
CID 176847603
2-[(2-methylpropan-2-yl)oxy]-N,N-bis(prop-2-enyl)acetamide
CID 112604821
6-[bis(prop-2-enyl)amino]-6-oxohexanoic acid
CID 43529248
5-[2-(dimethylamino)ethyl-propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933573
2-hydroxy-N,N-bis(prop-2-enyl)acetamide
CID 13241436
5-[ethyl(2-methoxyethyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62933567
2-[[2-(tert-butylamino)acetyl]-prop-2-enylamino]acetic acid
CID 79262862
(Z)-3-[bis(prop-2-enyl)amino]but-2-enoic acid
CID 21432845
2-fluoro-N,N-bis(prop-2-enyl)acetamide
CID 176847586

Frequently Asked Questions

What is the IUPAC name of 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 55157304) is 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid is C=CCN(CC=C)C(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is LICRAEDIAUSQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-7-14(8-6-2)11(15)9-13(3,4)10-12(16)17/h5-6H,1-2,7-10H2,3-4H3,(H,16,17).
What are the key properties of 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(prop-2-enyl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 55157304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).