4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid

C16H23NO3 — CID 54016226

IUPAC4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC=CC=CC=CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-7-15(18)17-12-13-8-10-14(11-9-13)16(19)20/h2-7,13-14H,8-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyKVUWNYKDTHQFBC-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.68
Rot. Bonds6

About 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid

4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 54016226) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID54016226
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC=CC=CC=CC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H23NO3/c1-2-3-4-5-6-7-15(18)17-12-13-8-10-14(11-9-13)16(19)20/h2-7,13-14H,8-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyKVUWNYKDTHQFBC-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.68
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

N-[4-(-Carboxycyclohexylmethyl)]maleamidic Acid
CID 24786937
Cyclohexanecarboxylic acid, 4-[[[(2Z)-3-carboxy-1-oxo-2-propen-1-yl]amino]methyl]-, trans-
CID 2055304
4-[(3-Carboxyprop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 6612336
4-[(Prop-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 18757083
4-[[[(E)-hex-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470507
4-[[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 21470540
6-(4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexane-1-carboxamido)hexanoic acid
CID 22402159
4-[(Hex-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 54267069
4-[[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 59148260
4-[[6-[[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 59148282
6-[[4-[[[(Z)-4-oxobut-2-enyl]amino]methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 121327548
4-[[6-(2,5-Dioxopyrrol-1-yl)hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 135339901

Frequently Asked Questions

What is the IUPAC name of 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid (CID 54016226) is 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid is CC=CC=CC=CC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KVUWNYKDTHQFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-3-4-5-6-7-15(18)17-12-13-8-10-14(11-9-13)16(19)20/h2-7,13-14H,8-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(octa-2,4,6-trienoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 54016226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).