1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene

C18H24Br2O — CID 101408171

IUPAC1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene
SMILESCCCCCCCCOc1cc(/C=C\Br)cc(/C=C\Br)c1
InChIInChI=1S/C18H24Br2O/c1-2-3-4-5-6-7-12-21-18-14-16(8-10-19)13-17(15-18)9-11-20/h8-11,13-15H,2-7,12H2,1H3/b10-8-,11-9-
InChIKeyOUCLWKXOMAAZKO-WGEIWTTOSA-N
MW416.20 g/mol
LogP7.16
Rot. Bonds10

About 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene

1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene (PubChem CID 101408171) has the molecular formula C18H24Br2O and a molecular weight of 416.20 g/mol. Its IUPAC name is 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene.

Molecular Properties

Compound Name1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene
PubChem CID101408171
Molecular FormulaC18H24Br2O
Molecular Weight416.20 g/mol
Exact Mass414.02
IUPAC Name1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene
SMILESCCCCCCCCOc1cc(/C=C\Br)cc(/C=C\Br)c1
InChIInChI=1S/C18H24Br2O/c1-2-3-4-5-6-7-12-21-18-14-16(8-10-19)13-17(15-18)9-11-20/h8-11,13-15H,2-7,12H2,1H3/b10-8-,11-9-
InChIKeyOUCLWKXOMAAZKO-WGEIWTTOSA-N
XLogP7.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.20
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-didodecoxybenzaldehyde
CID 23127431
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
6-[3-[(E)-2-[3,5-bis[6-[hexyl(dimethyl)azaniumyl]hexoxy]phenyl]ethenyl]-5-propoxyphenoxy]hexyl-hexyl-dimethylazanium
CID 155767426
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
CID 10963487
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-[(E)-2-[4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-(3-decoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-1,2-diphenylethenyl]phenyl]ethenyl]-3,5-bis[(E)-2-(3-decoxyphenyl)ethenyl]benzene
CID 162693500
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
trimethyl-[8-[3-[(E)-2-[3-[7-(trimethylazaniumyl)heptoxy]-5-[8-(trimethylazaniumyl)octoxy]phenyl]ethenyl]-5-[8-(trimethylazaniumyl)octoxy]phenoxy]octyl]azanium
CID 166589948
1,3,5-tributoxybenzene
CID 15933337
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene?
The IUPAC name of 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene (CID 101408171) is 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene.
What is the SMILES notation for 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene?
The canonical SMILES for 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene is CCCCCCCCOc1cc(/C=C\Br)cc(/C=C\Br)c1.
What is the InChIKey of 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene?
The InChIKey is OUCLWKXOMAAZKO-WGEIWTTOSA-N. The full InChI is InChI=1S/C18H24Br2O/c1-2-3-4-5-6-7-12-21-18-14-16(8-10-19)13-17(15-18)9-11-20/h8-11,13-15H,2-7,12H2,1H3/b10-8-,11-9-.
What are the key properties of 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene?
1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene has a molecular weight of 416.20 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene is sourced from PubChem (CID 101408171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).