2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid

C15H21NO3 — CID 57359459

IUPAC2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid
SMILESCCCCC(NC(=O)C=CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-2-3-9-13(15(18)19)16-14(17)11-10-12-7-5-4-6-8-12/h4-7,10-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyYHPDJWXVGYYZFO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.43
Rot. Bonds7

About 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid

2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid (PubChem CID 57359459) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid
PubChem CID57359459
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid
SMILESCCCCC(NC(=O)C=CC1C=CC=CC1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-2-3-9-13(15(18)19)16-14(17)11-10-12-7-5-4-6-8-12/h4-7,10-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyYHPDJWXVGYYZFO-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid?
The IUPAC name of 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid (CID 57359459) is 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid.
What is the SMILES notation for 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid?
The canonical SMILES for 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid is CCCCC(NC(=O)C=CC1C=CC=CC1)C(=O)O.
What is the InChIKey of 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid?
The InChIKey is YHPDJWXVGYYZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-9-13(15(18)19)16-14(17)11-10-12-7-5-4-6-8-12/h4-7,10-13H,2-3,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid?
2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexa-2,4-dien-1-ylprop-2-enoylamino)hexanoic acid is sourced from PubChem (CID 57359459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).