4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid

C15H25NO3 — CID 77033084

IUPAC4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
SMILESCC=CC=CC(=O)NCCC(CCC)CCC(=O)O
InChIInChI=1S/C15H25NO3/c1-3-5-6-8-14(17)16-12-11-13(7-4-2)9-10-15(18)19/h3,5-6,8,13H,4,7,9-12H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWESGADQGORKZCO-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.91
Rot. Bonds10

About 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid

4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid (PubChem CID 77033084) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
PubChem CID77033084
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
SMILESCC=CC=CC(=O)NCCC(CCC)CCC(=O)O
InChIInChI=1S/C15H25NO3/c1-3-5-6-8-14(17)16-12-11-13(7-4-2)9-10-15(18)19/h3,5-6,8,13H,4,7,9-12H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyWESGADQGORKZCO-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
CID 77033094
4-[2-[2-(aminomethyl)pentanoylamino]ethyl]heptanoic acid
CID 65228716
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
CID 107986729
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]heptanoic acid
CID 65459094
4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
CID 83113037
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 113303947
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]heptanoic acid
CID 64604491
4-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]heptanoic acid
CID 114411541
4-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]heptanoic acid
CID 64686457
4-[2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]ethyl]heptanoic acid
CID 115965821
3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
CID 77070699

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid (CID 77033084) is 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid is CC=CC=CC(=O)NCCC(CCC)CCC(=O)O.
What is the InChIKey of 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid?
The InChIKey is WESGADQGORKZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-5-6-8-14(17)16-12-11-13(7-4-2)9-10-15(18)19/h3,5-6,8,13H,4,7,9-12H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid?
4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid is sourced from PubChem (CID 77033084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).