acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene

C34H54F3NO4S — CID 143276185

IUPACacetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
SMILESC#C.C/C=C\CC(F)(F)F.C=CC/C=C/C.CC(C)(C)C.CC/C=C(\C)OC(CC)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C16H23NO4S.C6H10.C5H7F3.C5H12.C2H2/c1-4-6-11(3)21-12(5-2)13-7-8-14(22-13)16(20)17-10-9-15(18)19;1-3-5-6-4-2;1-2-3-4-5(6,7)8;1-5(2,3)4;1-2/h6-8,12H,4-5,9-10H2,1-3H3,(H,17,20)(H,18,19);3-4,6H,1,5H2,2H3;2-3H,4H2,1H3;1-4H3;1-2H/b11-6+;6-4+;3-2-;;
InChIKeyIOTBDECYTAMSCY-CGPZGTNVSA-N
MW629.87 g/mol
LogP10.69
Rot. Bonds12

About acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene

acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene (PubChem CID 143276185) has the molecular formula C34H54F3NO4S and a molecular weight of 629.87 g/mol. Its IUPAC name is acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene.

Molecular Properties

Compound Nameacetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
PubChem CID143276185
Molecular FormulaC34H54F3NO4S
Molecular Weight629.87 g/mol
Exact Mass629.37
IUPAC Nameacetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
SMILESC#C.C/C=C\CC(F)(F)F.C=CC/C=C/C.CC(C)(C)C.CC/C=C(\C)OC(CC)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C16H23NO4S.C6H10.C5H7F3.C5H12.C2H2/c1-4-6-11(3)21-12(5-2)13-7-8-14(22-13)16(20)17-10-9-15(18)19;1-3-5-6-4-2;1-2-3-4-5(6,7)8;1-5(2,3)4;1-2/h6-8,12H,4-5,9-10H2,1-3H3,(H,17,20)(H,18,19);3-4,6H,1,5H2,2H3;2-3H,4H2,1H3;1-4H3;1-2H/b11-6+;6-4+;3-2-;;
InChIKeyIOTBDECYTAMSCY-CGPZGTNVSA-N
XLogP10.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 510.69
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The IUPAC name of acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene (CID 143276185) is acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene.
What is the SMILES notation for acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The canonical SMILES for acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene is C#C.C/C=C\CC(F)(F)F.C=CC/C=C/C.CC(C)(C)C.CC/C=C(\C)OC(CC)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The InChIKey is IOTBDECYTAMSCY-CGPZGTNVSA-N. The full InChI is InChI=1S/C16H23NO4S.C6H10.C5H7F3.C5H12.C2H2/c1-4-6-11(3)21-12(5-2)13-7-8-14(22-13)16(20)17-10-9-15(18)19;1-3-5-6-4-2;1-2-3-4-5(6,7)8;1-5(2,3)4;1-2/h6-8,12H,4-5,9-10H2,1-3H3,(H,17,20)(H,18,19);3-4,6H,1,5H2,2H3;2-3H,4H2,1H3;1-4H3;1-2H/b11-6+;6-4+;3-2-;;.
What are the key properties of acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene has a molecular weight of 629.87 g/mol, XLogP of 10.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2,2-dimethylpropane;(4E)-hexa-1,4-diene;3-[[5-[1-[(E)-pent-2-en-2-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene is sourced from PubChem (CID 143276185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).