ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane

C33H58F2NO4PS — CID 143276256

IUPACethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane
SMILESC=CC(C)/C(=C/C)C/C=C\C(C)C(F)(F)P.CC.CC/C=C/OC.CCC.CCc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C13H21F2P.C10H13NO3S.C5H10O.C3H8.C2H6/c1-5-10(3)12(6-2)9-7-8-11(4)13(14,15)16;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13;1-3-4-5-6-2;1-3-2;1-2/h5-8,10-11H,1,9,16H2,2-4H3;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13);4-5H,3H2,1-2H3;3H2,1-2H3;1-2H3/b8-7-,12-6+;;5-4+;;
InChIKeyMTYUTQRTGXSYGR-ZVMNCYESSA-N
MW633.87 g/mol
LogP10.32
Rot. Bonds13

About ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane

ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane (PubChem CID 143276256) has the molecular formula C33H58F2NO4PS and a molecular weight of 633.87 g/mol. Its IUPAC name is ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane.

Molecular Properties

Compound Nameethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane
PubChem CID143276256
Molecular FormulaC33H58F2NO4PS
Molecular Weight633.87 g/mol
Exact Mass633.38
IUPAC Nameethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane
SMILESC=CC(C)/C(=C/C)C/C=C\C(C)C(F)(F)P.CC.CC/C=C/OC.CCC.CCc1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C13H21F2P.C10H13NO3S.C5H10O.C3H8.C2H6/c1-5-10(3)12(6-2)9-7-8-11(4)13(14,15)16;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13;1-3-4-5-6-2;1-3-2;1-2/h5-8,10-11H,1,9,16H2,2-4H3;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13);4-5H,3H2,1-2H3;3H2,1-2H3;1-2H3/b8-7-,12-6+;;5-4+;;
InChIKeyMTYUTQRTGXSYGR-ZVMNCYESSA-N
XLogP10.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.87
LogP ≤ 510.32
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': 'phosphor', 'substructure': 'N/A'}

Analyze ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane with MolForge

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Related Compounds

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
acetylene;4-[(2E,4E)-5-[difluoro(phosphanyl)methyl]hepta-2,4,6-trien-2-yl]cyclohexa-1,5-dien-1-ol;2,2-dimethylpropane;3-[(5-propylthiophene-2-carbonyl)amino]propanoic acid
CID 143276181
3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(3E,5Z)-7-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-3,5-dien-1-yn-4-ol
CID 143276196
3-[[5-[1-[3,5-dimethyl-4-[(2E,6E)-6-(trifluoromethyl)octa-2,6-dien-3-yl]cyclohexa-1,5-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid;ethane;2-methylbutane
CID 143276210
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
ethane;2-methylbutane;3-[[5-[1-[(1E,3Z,5E)-3-methyl-4-prop-1-en-2-ylnona-1,3,5-trien-8-ynoxy]ethyl]thiophene-2-carbonyl]amino]propanoic acid;(Z)-5,5,5-trifluoropent-2-ene
CID 143276337
N-(2,2-difluoro-3-hydroxypropyl)-5-methyl-4-propylthiophene-2-carboxamide
CID 113462664
3-[[5-[1-[(2E,4Z)-6-[4-(fluoromethyl)cyclohexa-1,5-dien-1-yl]hepta-2,4-dien-3-yl]oxybutan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276159
3-[[5-[1-[(2E,6Z)-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
CID 143276167
3-[[5-[1-[(1E,5Z)-4-ethyl-4-[4-(2-fluoroethyl)cyclohexa-1,5-dien-1-yl]-3,5-dimethylocta-1,5-dienyl]sulfanyl-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276195
3-[[5-[1-[(3E,5Z,8E)-11-(difluoromethyl)-2,6,7-trimethyltrideca-1,3,5,8,12-pentaen-4-yl]oxy-4-methylpentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276362
3-[2-[(5-Ethyl-4-methylthiophene-2-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422558

Frequently Asked Questions

What is the IUPAC name of ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane?
The IUPAC name of ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane (CID 143276256) is ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane.
What is the SMILES notation for ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane?
The canonical SMILES for ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane is C=CC(C)/C(=C/C)C/C=C\C(C)C(F)(F)P.CC.CC/C=C/OC.CCC.CCc1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane?
The InChIKey is MTYUTQRTGXSYGR-ZVMNCYESSA-N. The full InChI is InChI=1S/C13H21F2P.C10H13NO3S.C5H10O.C3H8.C2H6/c1-5-10(3)12(6-2)9-7-8-11(4)13(14,15)16;1-2-7-3-4-8(15-7)10(14)11-6-5-9(12)13;1-3-4-5-6-2;1-3-2;1-2/h5-8,10-11H,1,9,16H2,2-4H3;3-4H,2,5-6H2,1H3,(H,11,14)(H,12,13);4-5H,3H2,1-2H3;3H2,1-2H3;1-2H3/b8-7-,12-6+;;5-4+;;.
What are the key properties of ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane?
ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane has a molecular weight of 633.87 g/mol, XLogP of 10.32, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3Z,6E)-6-ethylidene-1,1-difluoro-2,7-dimethylnona-3,8-dienyl]phosphane;3-[(5-ethylthiophene-2-carbonyl)amino]propanoic acid;(E)-1-methoxybut-1-ene;propane is sourced from PubChem (CID 143276256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).