4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid

C19H31NO2 — CID 91124399

IUPAC4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=C/C=N/CCCC(=O)O
InChIInChI=1S/C19H31NO2/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-20-14-7-12-19(21)22/h8,10,13,15H,5-7,9,11-12,14H2,1-4H3,(H,21,22)/b17-10?,18-13?,20-15+
InChIKeyZCVSEPMSRFQOFJ-AGEIOZPMSA-N
MW305.46 g/mol
LogP5.34
Rot. Bonds11

About 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid

4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid (PubChem CID 91124399) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid.

Molecular Properties

Compound Name4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid
PubChem CID91124399
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid
SMILESCC(C)=CCCC(C)=CCCC(C)=C/C=N/CCCC(=O)O
InChIInChI=1S/C19H31NO2/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-20-14-7-12-19(21)22/h8,10,13,15H,5-7,9,11-12,14H2,1-4H3,(H,21,22)/b17-10?,18-13?,20-15+
InChIKeyZCVSEPMSRFQOFJ-AGEIOZPMSA-N
XLogP5.34
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
heptanoic acid;2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174641388
8,12-dimethylpentadeca-8,12,14-trienoic acid
CID 91146885
6,10,14-trimethylpentadeca-3,5,9,13-tetraenoic acid
CID 88635558
3,7,11-trimethyldodeca-2,6,10-trienal;3,7,11-trimethyldodeca-2,6,10-trienoic acid
CID 175832885
3,7-dimethylocta-2,6-dienal
CID 8843
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792

Frequently Asked Questions

What is the IUPAC name of 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid?
The IUPAC name of 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid (CID 91124399) is 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid.
What is the SMILES notation for 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid?
The canonical SMILES for 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid is CC(C)=CCCC(C)=CCCC(C)=C/C=N/CCCC(=O)O.
What is the InChIKey of 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid?
The InChIKey is ZCVSEPMSRFQOFJ-AGEIOZPMSA-N. The full InChI is InChI=1S/C19H31NO2/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-20-14-7-12-19(21)22/h8,10,13,15H,5-7,9,11-12,14H2,1-4H3,(H,21,22)/b17-10?,18-13?,20-15+.
What are the key properties of 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid?
4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid has a molecular weight of 305.46 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7,11-trimethyldodeca-2,6,10-trienylideneamino)butanoic acid is sourced from PubChem (CID 91124399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).