3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid

C12H19NO3 — CID 76950051

IUPAC3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
SMILESCC=CC=CC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-7-8-11(14)13(5-2)10(3)9-12(15)16/h4,6-8,10H,5,9H2,1-3H3,(H,15,16)
InChIKeyDCILWGJYFJYYKJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds6

About 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid

3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid (PubChem CID 76950051) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
PubChem CID76950051
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
SMILESCC=CC=CC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-4-6-7-8-11(14)13(5-2)10(3)9-12(15)16/h4,6-8,10H,5,9H2,1-3H3,(H,15,16)
InChIKeyDCILWGJYFJYYKJ-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[ethyl-[3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]butanoic acid
CID 76950028
3-[3-(3-bromophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950169
3-[3-(3-chloro-4-methylphenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950029
3-[3-(5-bromo-2-fluorophenyl)prop-2-enoyl-ethylamino]butanoic acid
CID 76950062
3-[2-aminopropanoyl(ethyl)amino]butanoic acid
CID 62825878
3-[ethyl(prop-2-ynoyl)amino]butanoic acid
CID 62821571
3-hydroxy-5-oxodeca-6,8-dienoic acid
CID 152518855
3-[ethyl(2-propylpentanoyl)amino]butanoic acid
CID 82984536
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]butanoic acid
CID 55123096
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(2E,4E)-N-[2-(dimethylamino)ethyl]-N-methylhexa-2,4-dienamide
CID 110481075
2-[[(E)-but-2-enoyl]-propan-2-ylamino]acetic acid
CID 60831010

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid (CID 76950051) is 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid is CC=CC=CC(=O)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid?
The InChIKey is DCILWGJYFJYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-7-8-11(14)13(5-2)10(3)9-12(15)16/h4,6-8,10H,5,9H2,1-3H3,(H,15,16).
What are the key properties of 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid?
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid is sourced from PubChem (CID 76950051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).