3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid

C14H23NO3 — CID 77070699

IUPAC3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
SMILESCC=CC=CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-13(16)15-10-12(8-11(2)3)9-14(17)18/h4-7,11-12H,8-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKJCWYXMGYJOYTC-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.37
Rot. Bonds8

About 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid

3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid (PubChem CID 77070699) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
PubChem CID77070699
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid
SMILESCC=CC=CC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C14H23NO3/c1-4-5-6-7-13(16)15-10-12(8-11(2)3)9-14(17)18/h4-7,11-12H,8-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyKJCWYXMGYJOYTC-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.37
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

5-methyl-3-[(prop-2-enoylamino)methyl]hexanoic acid
CID 65494145
(2E,4E)-N-(4-methyl-2-morpholin-4-ylpentyl)hexa-2,4-dienamide
CID 134053198
5-methyl-3-[(2-methylpropanoylamino)methyl]hexanoic acid
CID 65492879
N-(3-hydroxy-2-methylpropyl)hexa-2,4-dienamide
CID 77055644
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145
5-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 77071057
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458

Frequently Asked Questions

What is the IUPAC name of 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid (CID 77070699) is 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid is CC=CC=CC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is KJCWYXMGYJOYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-5-6-7-13(16)15-10-12(8-11(2)3)9-14(17)18/h4-7,11-12H,8-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid?
3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 253.34 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hexa-2,4-dienoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 77070699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).