acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene

C34H50F3NO4S — CID 143276254

IUPACacetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
SMILESC#C.C/C=C\CC(F)(F)F.CC/C=C(\C)C/C(C)=C\C(=C/CC)OC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)CCC
InChIInChI=1S/C27H41NO4S.C5H7F3.C2H2/c1-7-10-19(4)17-20(5)18-22(12-9-3)32-26(21(6)11-8-2)23-13-14-24(33-23)27(31)28-16-15-25(29)30;1-2-3-4-5(6,7)8;1-2/h10,12-14,18,21,26H,7-9,11,15-17H2,1-6H3,(H,28,31)(H,29,30);2-3H,4H2,1H3;1-2H/b19-10+,20-18-,22-12+;3-2-;
InChIKeyBDMRKTUOHSHSRI-JBRSMIKCSA-N
MW625.84 g/mol
LogP10.20
Rot. Bonds16

About acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene

acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene (PubChem CID 143276254) has the molecular formula C34H50F3NO4S and a molecular weight of 625.84 g/mol. Its IUPAC name is acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene.

Molecular Properties

Compound Nameacetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
PubChem CID143276254
Molecular FormulaC34H50F3NO4S
Molecular Weight625.84 g/mol
Exact Mass625.34
IUPAC Nameacetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
SMILESC#C.C/C=C\CC(F)(F)F.CC/C=C(\C)C/C(C)=C\C(=C/CC)OC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)CCC
InChIInChI=1S/C27H41NO4S.C5H7F3.C2H2/c1-7-10-19(4)17-20(5)18-22(12-9-3)32-26(21(6)11-8-2)23-13-14-24(33-23)27(31)28-16-15-25(29)30;1-2-3-4-5(6,7)8;1-2/h10,12-14,18,21,26H,7-9,11,15-17H2,1-6H3,(H,28,31)(H,29,30);2-3H,4H2,1H3;1-2H/b19-10+,20-18-,22-12+;3-2-;
InChIKeyBDMRKTUOHSHSRI-JBRSMIKCSA-N
XLogP10.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.84
LogP ≤ 510.20
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 acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The IUPAC name of acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene (CID 143276254) is acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene.
What is the SMILES notation for acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The canonical SMILES for acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene is C#C.C/C=C\CC(F)(F)F.CC/C=C(\C)C/C(C)=C\C(=C/CC)OC(c1ccc(C(=O)NCCC(=O)O)s1)C(C)CCC.
What is the InChIKey of acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
The InChIKey is BDMRKTUOHSHSRI-JBRSMIKCSA-N. The full InChI is InChI=1S/C27H41NO4S.C5H7F3.C2H2/c1-7-10-19(4)17-20(5)18-22(12-9-3)32-26(21(6)11-8-2)23-13-14-24(33-23)27(31)28-16-15-25(29)30;1-2-3-4-5(6,7)8;1-2/h10,12-14,18,21,26H,7-9,11,15-17H2,1-6H3,(H,28,31)(H,29,30);2-3H,4H2,1H3;1-2H/b19-10+,20-18-,22-12+;3-2-;.
What are the key properties of acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene?
acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene has a molecular weight of 625.84 g/mol, XLogP of 10.20, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-[[5-[1-[(3E,5Z,8E)-6,8-dimethylundeca-3,5,8-trien-4-yl]oxy-2-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene is sourced from PubChem (CID 143276254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).