3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene

C29H38F3NO4S — CID 143276317

IUPAC3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene
SMILESC#C/C=C(\C)C(C)/C=C\C(=C/CC)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\C(C)C(F)(F)F
InChIInChI=1S/C23H29NO4S.C6H9F3/c1-6-8-16(3)17(4)10-11-19(9-7-2)28-18(5)20-12-13-21(29-20)23(27)24-15-14-22(25)26;1-3-4-5(2)6(7,8)9/h1,8-13,17-18H,7,14-15H2,2-5H3,(H,24,27)(H,25,26);3-5H,1-2H3/b11-10-,16-8+,19-9+;4-3-
InChIKeyXAZCJTGUFYJGOK-IFDVUSBWSA-N
MW553.69 g/mol
LogP7.86
Rot. Bonds12

About 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene

3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene (PubChem CID 143276317) has the molecular formula C29H38F3NO4S and a molecular weight of 553.69 g/mol. Its IUPAC name is 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene.

Molecular Properties

Compound Name3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene
PubChem CID143276317
Molecular FormulaC29H38F3NO4S
Molecular Weight553.69 g/mol
Exact Mass553.25
IUPAC Name3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene
SMILESC#C/C=C(\C)C(C)/C=C\C(=C/CC)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\C(C)C(F)(F)F
InChIInChI=1S/C23H29NO4S.C6H9F3/c1-6-8-16(3)17(4)10-11-19(9-7-2)28-18(5)20-12-13-21(29-20)23(27)24-15-14-22(25)26;1-3-4-5(2)6(7,8)9/h1,8-13,17-18H,7,14-15H2,2-5H3,(H,24,27)(H,25,26);3-5H,1-2H3/b11-10-,16-8+,19-9+;4-3-
InChIKeyXAZCJTGUFYJGOK-IFDVUSBWSA-N
XLogP7.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene with MolForge

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Related Compounds

3-[[5-[[(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67766081
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68598149
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68599298
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600300
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600660
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68601032
3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68602289
3-[[5-[3,3-Dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68808446
methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate
CID 87419539
Methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate
CID 89138616
ethane;3-[[5-[1-[(2E,6Z,7E)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;2-methylbutane
CID 143276166
3-[[5-[1-[(4S)-3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]oxy-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276171

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene?
The IUPAC name of 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene (CID 143276317) is 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene.
What is the SMILES notation for 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene?
The canonical SMILES for 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene is C#C/C=C(\C)C(C)/C=C\C(=C/CC)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\C(C)C(F)(F)F.
What is the InChIKey of 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene?
The InChIKey is XAZCJTGUFYJGOK-IFDVUSBWSA-N. The full InChI is InChI=1S/C23H29NO4S.C6H9F3/c1-6-8-16(3)17(4)10-11-19(9-7-2)28-18(5)20-12-13-21(29-20)23(27)24-15-14-22(25)26;1-3-4-5(2)6(7,8)9/h1,8-13,17-18H,7,14-15H2,2-5H3,(H,24,27)(H,25,26);3-5H,1-2H3/b11-10-,16-8+,19-9+;4-3-.
What are the key properties of 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene?
3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene has a molecular weight of 553.69 g/mol, XLogP of 7.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(3E,5Z,8E)-7,8-dimethylundeca-3,5,8-trien-10-yn-4-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoro-4-methylpent-2-ene is sourced from PubChem (CID 143276317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).