1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene

C19H30Br2O2 — CID 98126089

IUPAC1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
SMILESCOc1cc(CBr)c(OCC[C@@H](C)CCCC(C)C)cc1CBr
InChIInChI=1S/C19H30Br2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDOKSAXJBKYCNRE-HNNXBMFYSA-N
MW450.26 g/mol
LogP6.72
Rot. Bonds11

About 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene

1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene (PubChem CID 98126089) has the molecular formula C19H30Br2O2 and a molecular weight of 450.26 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
PubChem CID98126089
Molecular FormulaC19H30Br2O2
Molecular Weight450.26 g/mol
Exact Mass448.06
IUPAC Name1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
SMILESCOc1cc(CBr)c(OCC[C@@H](C)CCCC(C)C)cc1CBr
InChIInChI=1S/C19H30Br2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyDOKSAXJBKYCNRE-HNNXBMFYSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.26
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3,7-dimethyloctoxy)-5-methoxy-4-(thiolan-1-ium-1-ylmethyl)phenyl]methyl]thiolan-1-ium dichloride
CID 11261190
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1,4-bis(bromomethyl)-2,5-bis(11-methylpentadecoxy)benzene
CID 156775738
1,4-bis(chloromethyl)-2-methoxy-5-(4-methylpentoxy)benzene
CID 134896794
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene?
The IUPAC name of 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene (CID 98126089) is 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene.
What is the SMILES notation for 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene?
The canonical SMILES for 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene is COc1cc(CBr)c(OCC[C@@H](C)CCCC(C)C)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene?
The InChIKey is DOKSAXJBKYCNRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30Br2O2/c1-14(2)6-5-7-15(3)8-9-23-19-11-16(12-20)18(22-4)10-17(19)13-21/h10-11,14-15H,5-9,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene?
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene has a molecular weight of 450.26 g/mol, XLogP of 6.72, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene is sourced from PubChem (CID 98126089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).