(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid

C34H50F3NO4S — CID 143276335

IUPAC(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
SMILESC#CC/C=C/C/C(C)=C\C(=C/CC)OCC(CCCCC)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\CC(F)F.CF
InChIInChI=1S/C28H39NO4S.C5H8F2.CH3F/c1-5-8-10-12-14-22(4)20-24(13-7-3)33-21-23(15-11-9-6-2)25-16-17-26(34-25)28(32)29-19-18-27(30)31;1-2-3-4-5(6)7;1-2/h1,10,12-13,16-17,20,23H,6-9,11,14-15,18-19,21H2,2-4H3,(H,29,32)(H,30,31);2-3,5H,4H2,1H3;1H3/b12-10+,22-20-,24-13+;3-2-;
InChIKeySPNWODRAICEPHQ-JIQHZYOOSA-N
MW625.84 g/mol
LogP9.65
Rot. Bonds19

About (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid

(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276335) has the molecular formula C34H50F3NO4S and a molecular weight of 625.84 g/mol. Its IUPAC name is (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276335
Molecular FormulaC34H50F3NO4S
Molecular Weight625.84 g/mol
Exact Mass625.34
IUPAC Name(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
SMILESC#CC/C=C/C/C(C)=C\C(=C/CC)OCC(CCCCC)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\CC(F)F.CF
InChIInChI=1S/C28H39NO4S.C5H8F2.CH3F/c1-5-8-10-12-14-22(4)20-24(13-7-3)33-21-23(15-11-9-6-2)25-16-17-26(34-25)28(32)29-19-18-27(30)31;1-2-3-4-5(6)7;1-2/h1,10,12-13,16-17,20,23H,6-9,11,14-15,18-19,21H2,2-4H3,(H,29,32)(H,30,31);2-3,5H,4H2,1H3;1H3/b12-10+,22-20-,24-13+;3-2-;
InChIKeySPNWODRAICEPHQ-JIQHZYOOSA-N
XLogP9.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276335) is (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid is C#CC/C=C/C/C(C)=C\C(=C/CC)OCC(CCCCC)c1ccc(C(=O)NCCC(=O)O)s1.C/C=C\CC(F)F.CF.
What is the InChIKey of (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is SPNWODRAICEPHQ-JIQHZYOOSA-N. The full InChI is InChI=1S/C28H39NO4S.C5H8F2.CH3F/c1-5-8-10-12-14-22(4)20-24(13-7-3)33-21-23(15-11-9-6-2)25-16-17-26(34-25)28(32)29-19-18-27(30)31;1-2-3-4-5(6)7;1-2/h1,10,12-13,16-17,20,23H,6-9,11,14-15,18-19,21H2,2-4H3,(H,29,32)(H,30,31);2-3,5H,4H2,1H3;1H3/b12-10+,22-20-,24-13+;3-2-;.
What are the key properties of (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid?
(Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 625.84 g/mol, XLogP of 9.65, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5,5-difluoropent-2-ene;fluoromethane;3-[[5-[1-[(3E,5Z,8E)-6-methyldodeca-3,5,8-trien-11-yn-4-yl]oxyheptan-2-yl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).