1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene

C20H31BrO2 — CID 170210843

IUPAC1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene
SMILESC=CCC(CC)(CC)c1cc(C(C)(C)C)cc(Br)c1OCOC
InChIInChI=1S/C20H31BrO2/c1-8-11-20(9-2,10-3)16-12-15(19(4,5)6)13-17(21)18(16)23-14-22-7/h8,12-13H,1,9-11,14H2,2-7H3
InChIKeyUMVWUTUOOZQHCX-UHFFFAOYSA-N
MW383.37 g/mol
LogP6.36
Rot. Bonds8

About 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene

1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene (PubChem CID 170210843) has the molecular formula C20H31BrO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene.

Molecular Properties

Compound Name1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene
PubChem CID170210843
Molecular FormulaC20H31BrO2
Molecular Weight383.37 g/mol
Exact Mass382.15
IUPAC Name1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene
SMILESC=CCC(CC)(CC)c1cc(C(C)(C)C)cc(Br)c1OCOC
InChIInChI=1S/C20H31BrO2/c1-8-11-20(9-2,10-3)16-12-15(19(4,5)6)13-17(21)18(16)23-14-22-7/h8,12-13H,1,9-11,14H2,2-7H3
InChIKeyUMVWUTUOOZQHCX-UHFFFAOYSA-N
XLogP6.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-2-(methoxymethoxy)-5-methyl-3-prop-2-enylbenzene
CID 153312052
1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene
CID 175988120
1-bromo-5-fluoro-2-(methoxymethoxy)-3-(trifluoromethyl)benzene
CID 171368249
1,3-dibromo-2,5-bis(methoxymethoxy)benzene
CID 21364580
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene
CID 59551592
1-bromo-3-(3,5-ditert-butylphenyl)-5-methyl-2-prop-2-enoxybenzene
CID 177315432
(2R,3R)-1,4-bis[3-bromo-5-tert-butyl-2-(ethoxymethoxy)phenyl]butane-2,3-diol
CID 164911977
methyl 3-bromo-4-(methoxymethoxy)-5-(trifluoromethyl)benzoate
CID 58629737
CID 174105043
CID 174105043
[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methyl-[2-[[5-tert-butyl-2-(methoxymethoxy)-3-tritylphenyl]methylphosphanyl]ethyl]phosphane
CID 90057718
3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
CID 54853170

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene?
The IUPAC name of 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene (CID 170210843) is 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene.
What is the SMILES notation for 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene?
The canonical SMILES for 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene is C=CCC(CC)(CC)c1cc(C(C)(C)C)cc(Br)c1OCOC.
What is the InChIKey of 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene?
The InChIKey is UMVWUTUOOZQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrO2/c1-8-11-20(9-2,10-3)16-12-15(19(4,5)6)13-17(21)18(16)23-14-22-7/h8,12-13H,1,9-11,14H2,2-7H3.
What are the key properties of 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene?
1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene has a molecular weight of 383.37 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene is sourced from PubChem (CID 170210843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).