1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene

C28H36Br2O3 — CID 163288095

IUPAC1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene
SMILESBrCC/C=C\CCc1ccc(COCOCOCc2ccc(CC/C=C\CCBr)cc2)cc1
InChIInChI=1S/C28H36Br2O3/c29-19-7-3-1-5-9-25-11-15-27(16-12-25)21-31-23-33-24-32-22-28-17-13-26(14-18-28)10-6-2-4-8-20-30/h1-4,11-18H,5-10,19-24H2/b3-1-,4-2-
InChIKeyPGNHUEXMWKVMTQ-CCAGOZQPSA-N
MW580.40 g/mol
LogP7.90
Rot. Bonds18

About 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene

1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene (PubChem CID 163288095) has the molecular formula C28H36Br2O3 and a molecular weight of 580.40 g/mol. Its IUPAC name is 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene.

Molecular Properties

Compound Name1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene
PubChem CID163288095
Molecular FormulaC28H36Br2O3
Molecular Weight580.40 g/mol
Exact Mass578.10
IUPAC Name1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene
SMILESBrCC/C=C\CCc1ccc(COCOCOCc2ccc(CC/C=C\CCBr)cc2)cc1
InChIInChI=1S/C28H36Br2O3/c29-19-7-3-1-5-9-25-11-15-27(16-12-25)21-31-23-33-24-32-22-28-17-13-26(14-18-28)10-6-2-4-8-20-30/h1-4,11-18H,5-10,19-24H2/b3-1-,4-2-
InChIKeyPGNHUEXMWKVMTQ-CCAGOZQPSA-N
XLogP7.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[(E)-6-bromohex-3-enyl]benzene
CID 23455748
(Z)-1-bromo-6-[[(Z)-6-bromohex-3-enoxy]methoxymethoxy]hex-3-ene
CID 175229356
1,4-bis(bromomethoxymethyl)benzene
CID 139953162
(Z)-6-(phenylmethoxymethoxy)hex-3-en-1-ol
CID 163205191
1,4-bis(methoxymethoxymethyl)benzene
CID 121009952
4-(ethoxymethoxymethyl)benzaldehyde
CID 170993765
1-[(E)-4-bromobut-3-enyl]-4-chlorobenzene
CID 18958990
1-(4-bromobut-1-enyl)-4-(bromomethyl)benzene
CID 170498464
1-[(E)-6-iodohex-3-enyl]-4-methoxybenzene
CID 23455715
1-hept-3-enyl-4-iodobenzene
CID 139749261
1-butyl-4-[(E)-hex-3-enyl]benzene
CID 91565101
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene?
The IUPAC name of 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene (CID 163288095) is 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene.
What is the SMILES notation for 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene?
The canonical SMILES for 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene is BrCC/C=C\CCc1ccc(COCOCOCc2ccc(CC/C=C\CCBr)cc2)cc1.
What is the InChIKey of 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene?
The InChIKey is PGNHUEXMWKVMTQ-CCAGOZQPSA-N. The full InChI is InChI=1S/C28H36Br2O3/c29-19-7-3-1-5-9-25-11-15-27(16-12-25)21-31-23-33-24-32-22-28-17-13-26(14-18-28)10-6-2-4-8-20-30/h1-4,11-18H,5-10,19-24H2/b3-1-,4-2-.
What are the key properties of 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene?
1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene has a molecular weight of 580.40 g/mol, XLogP of 7.90, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-6-bromohex-3-enyl]-4-[[4-[(Z)-6-bromohex-3-enyl]phenyl]methoxymethoxymethoxymethyl]benzene is sourced from PubChem (CID 163288095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).