(1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene

C20H19BrO — CID 12575937

IUPAC(1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene
SMILESCC(C)(C)OC1=c2\cccc\c2=c2/cccc/c2=C/C(Br)=C\1
InChIInChI=1S/C20H19BrO/c1-20(2,3)22-19-13-15(21)12-14-8-4-5-9-16(14)17-10-6-7-11-18(17)19/h4-13H,1-3H3/b14-12-,15-12+,15-13+,17-16-,19-13+,19-18+
InChIKeyGYQGYHYNBWMOAH-AVKPJVSXSA-N
MW355.28 g/mol
LogP3.97
Rot. Bonds1

About (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene

(1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 12575937) has the molecular formula C20H19BrO and a molecular weight of 355.28 g/mol. Its IUPAC name is (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name(1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID12575937
Molecular FormulaC20H19BrO
Molecular Weight355.28 g/mol
Exact Mass354.06
IUPAC Name(1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene
SMILESCC(C)(C)OC1=c2\cccc\c2=c2/cccc/c2=C/C(Br)=C\1
InChIInChI=1S/C20H19BrO/c1-20(2,3)22-19-13-15(21)12-14-8-4-5-9-16(14)17-10-6-7-11-18(17)19/h4-13H,1-3H3/b14-12-,15-12+,15-13+,17-16-,19-13+,19-18+
InChIKeyGYQGYHYNBWMOAH-AVKPJVSXSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene (CID 12575937) is (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene is CC(C)(C)OC1=c2\cccc\c2=c2/cccc/c2=C/C(Br)=C\1.
What is the InChIKey of (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is GYQGYHYNBWMOAH-AVKPJVSXSA-N. The full InChI is InChI=1S/C20H19BrO/c1-20(2,3)22-19-13-15(21)12-14-8-4-5-9-16(14)17-10-6-7-11-18(17)19/h4-13H,1-3H3/b14-12-,15-12+,15-13+,17-16-,19-13+,19-18+.
What are the key properties of (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene?
(1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 355.28 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,7E,9E,11Z)-10-bromo-8-[(2-methylpropan-2-yl)oxy]tricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 12575937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).