acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene

C33H48F6O — CID 143472519

IUPACacetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene
SMILESC#C.C=C/C(OC(C)C)=C(F)\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)C(F)F)c1.C=CC=C.CC.CC(C)(C)C
InChIInChI=1S/C20H22F6O.C5H12.C4H6.C2H6.C2H2/c1-6-18(27-11(2)3)17(22)7-12(4)13(5)14-8-15(10-16(21)9-14)20(25,26)19(23)24;1-5(2,3)4;1-3-4-2;2*1-2/h6-11,13,19H,1H2,2-5H3;1-4H3;3-4H,1-2H2;1-2H3;1-2H/b12-7+,18-17-;;;;/t13-;;;;/m1..../s1
InChIKeyAGAQQLCBGXRKKD-QAFBRKHQSA-N
MW574.73 g/mol
LogP11.71
Rot. Bonds9

About acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene

acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene (PubChem CID 143472519) has the molecular formula C33H48F6O and a molecular weight of 574.73 g/mol. Its IUPAC name is acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene.

Molecular Properties

Compound Nameacetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene
PubChem CID143472519
Molecular FormulaC33H48F6O
Molecular Weight574.73 g/mol
Exact Mass574.36
IUPAC Nameacetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene
SMILESC#C.C=C/C(OC(C)C)=C(F)\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)C(F)F)c1.C=CC=C.CC.CC(C)(C)C
InChIInChI=1S/C20H22F6O.C5H12.C4H6.C2H6.C2H2/c1-6-18(27-11(2)3)17(22)7-12(4)13(5)14-8-15(10-16(21)9-14)20(25,26)19(23)24;1-5(2,3)4;1-3-4-2;2*1-2/h6-11,13,19H,1H2,2-5H3;1-4H3;3-4H,1-2H2;1-2H3;1-2H/b12-7+,18-17-;;;;/t13-;;;;/m1..../s1
InChIKeyAGAQQLCBGXRKKD-QAFBRKHQSA-N
XLogP11.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
The IUPAC name of acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene (CID 143472519) is acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene.
What is the SMILES notation for acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
The canonical SMILES for acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene is C#C.C=C/C(OC(C)C)=C(F)\C=C(/C)[C@@H](C)c1cc(F)cc(C(F)(F)C(F)F)c1.C=CC=C.CC.CC(C)(C)C.
What is the InChIKey of acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
The InChIKey is AGAQQLCBGXRKKD-QAFBRKHQSA-N. The full InChI is InChI=1S/C20H22F6O.C5H12.C4H6.C2H6.C2H2/c1-6-18(27-11(2)3)17(22)7-12(4)13(5)14-8-15(10-16(21)9-14)20(25,26)19(23)24;1-5(2,3)4;1-3-4-2;2*1-2/h6-11,13,19H,1H2,2-5H3;1-4H3;3-4H,1-2H2;1-2H3;1-2H/b12-7+,18-17-;;;;/t13-;;;;/m1..../s1.
What are the key properties of acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene?
acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene has a molecular weight of 574.73 g/mol, XLogP of 11.71, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;buta-1,3-diene;2,2-dimethylpropane;ethane;1-fluoro-3-[(2R,3E,5Z)-5-fluoro-3-methyl-6-propan-2-yloxyocta-3,5,7-trien-2-yl]-5-(1,1,2,2-tetrafluoroethyl)benzene is sourced from PubChem (CID 143472519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).