4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C16H29NO3 — CID 76993180

IUPAC4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCCCN(CCCCC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C16H29NO3/c1-5-7-9-11-17(12-10-8-6-2)15(18)13(3)14(4)16(19)20/h5-12H2,1-4H3,(H,19,20)
InChIKeyLGPMBJPCULLUDX-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.62
Rot. Bonds10

About 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993180) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993180
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCCCCN(CCCCC)C(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C16H29NO3/c1-5-7-9-11-17(12-10-8-6-2)15(18)13(3)14(4)16(19)20/h5-12H2,1-4H3,(H,19,20)
InChIKeyLGPMBJPCULLUDX-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dipentylamino)-2-methylpent-2-enoic acid
CID 23166160
N,N,N',N'-tetrahexyloxamide
CID 6424911
4-(diethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991390
N-butyl-2-methyl-N-pentylprop-2-enamide
CID 87098831
4-[bis(2-ethoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 82965179
N-butyl-2-methyl-N-octylprop-2-enamide
CID 20743986
N,N-di(icosyl)acetamide
CID 57063838
N-heptadecyl-N-tridecylacetamide
CID 172567567
hexyl(octadecyl)carbamic acid
CID 87702094
N,N-di(pentadecyl)acetamide
CID 174726671
N',N'-dioctadecyloxamide
CID 54497742
N-butyl-N-heptylacetamide
CID 91713167

Frequently Asked Questions

What is the IUPAC name of 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993180) is 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CCCCCN(CCCCC)C(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is LGPMBJPCULLUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-7-9-11-17(12-10-8-6-2)15(18)13(3)14(4)16(19)20/h5-12H2,1-4H3,(H,19,20).
What are the key properties of 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).