ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane

C33H59F — CID 144526407

IUPACethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane
SMILESC=C.C=C/C=C(\C=C(/C)c1ccc(C)cc1)C(C)(C)F.CC.CC.CC1CCCCC1.CCC
InChIInChI=1S/C17H21F.C7H14.C3H8.2C2H6.C2H4/c1-6-7-16(17(4,5)18)12-14(3)15-10-8-13(2)9-11-15;1-7-5-3-2-4-6-7;1-3-2;3*1-2/h6-12H,1H2,2-5H3;7H,2-6H2,1H3;3H2,1-2H3;2*1-2H3;1-2H2/b14-12+,16-7+;;;;;
InChIKeyDYVWTXUOBBPQHN-ZZNCFHNWSA-N
MW474.83 g/mol
LogP12.12
Rot. Bonds4

About ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane

ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane (PubChem CID 144526407) has the molecular formula C33H59F and a molecular weight of 474.83 g/mol. Its IUPAC name is ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane.

Molecular Properties

Compound Nameethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane
PubChem CID144526407
Molecular FormulaC33H59F
Molecular Weight474.83 g/mol
Exact Mass474.46
IUPAC Nameethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane
SMILESC=C.C=C/C=C(\C=C(/C)c1ccc(C)cc1)C(C)(C)F.CC.CC.CC1CCCCC1.CCC
InChIInChI=1S/C17H21F.C7H14.C3H8.2C2H6.C2H4/c1-6-7-16(17(4,5)18)12-14(3)15-10-8-13(2)9-11-15;1-7-5-3-2-4-6-7;1-3-2;3*1-2/h6-12H,1H2,2-5H3;7H,2-6H2,1H3;3H2,1-2H3;2*1-2H3;1-2H2/b14-12+,16-7+;;;;;
InChIKeyDYVWTXUOBBPQHN-ZZNCFHNWSA-N
XLogP12.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane?
The IUPAC name of ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane (CID 144526407) is ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane.
What is the SMILES notation for ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane?
The canonical SMILES for ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane is C=C.C=C/C=C(\C=C(/C)c1ccc(C)cc1)C(C)(C)F.CC.CC.CC1CCCCC1.CCC.
What is the InChIKey of ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane?
The InChIKey is DYVWTXUOBBPQHN-ZZNCFHNWSA-N. The full InChI is InChI=1S/C17H21F.C7H14.C3H8.2C2H6.C2H4/c1-6-7-16(17(4,5)18)12-14(3)15-10-8-13(2)9-11-15;1-7-5-3-2-4-6-7;1-3-2;3*1-2/h6-12H,1H2,2-5H3;7H,2-6H2,1H3;3H2,1-2H3;2*1-2H3;1-2H2/b14-12+,16-7+;;;;;.
What are the key properties of ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane?
ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane has a molecular weight of 474.83 g/mol, XLogP of 12.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;1-[(2E,4E)-4-(2-fluoropropan-2-yl)hepta-2,4,6-trien-2-yl]-4-methylbenzene;methylcyclohexane;propane is sourced from PubChem (CID 144526407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).