2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid

C14H23NO2 — CID 90948238

IUPAC2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid
SMILESC=CCCC=CCCN(C)CCC(=C)C(=O)O
InChIInChI=1S/C14H23NO2/c1-4-5-6-7-8-9-11-15(3)12-10-13(2)14(16)17/h4,7-8H,1-2,5-6,9-12H2,3H3,(H,16,17)
InChIKeyLVAFPVRBDVIACZ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.86
Rot. Bonds10

About 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid

2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid (PubChem CID 90948238) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid
PubChem CID90948238
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid
SMILESC=CCCC=CCCN(C)CCC(=C)C(=O)O
InChIInChI=1S/C14H23NO2/c1-4-5-6-7-8-9-11-15(3)12-10-13(2)14(16)17/h4,7-8H,1-2,5-6,9-12H2,3H3,(H,16,17)
InChIKeyLVAFPVRBDVIACZ-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid?
The IUPAC name of 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid (CID 90948238) is 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid.
What is the SMILES notation for 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid?
The canonical SMILES for 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid is C=CCCC=CCCN(C)CCC(=C)C(=O)O.
What is the InChIKey of 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid?
The InChIKey is LVAFPVRBDVIACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-4-5-6-7-8-9-11-15(3)12-10-13(2)14(16)17/h4,7-8H,1-2,5-6,9-12H2,3H3,(H,16,17).
What are the key properties of 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid?
2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid has a molecular weight of 237.34 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-4-[methyl(octa-3,7-dienyl)amino]butanoic acid is sourced from PubChem (CID 90948238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).