(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene

C14H23BrO2 — CID 57207982

IUPAC(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](OC(CBr)OCC)C1
InChIInChI=1S/C14H23BrO2/c1-5-16-14(9-15)17-13-8-12(10(2)3)7-6-11(13)4/h6,12-14H,2,5,7-9H2,1,3-4H3/t12-,13+,14?/m1/s1
InChIKeyWQBUDCDRJRMSAM-AMIUJLCOSA-N
MW303.24 g/mol
LogP4.06
Rot. Bonds6

About (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene

(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene (PubChem CID 57207982) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
PubChem CID57207982
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Name(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](OC(CBr)OCC)C1
InChIInChI=1S/C14H23BrO2/c1-5-16-14(9-15)17-13-8-12(10(2)3)7-6-11(13)4/h6,12-14H,2,5,7-9H2,1,3-4H3/t12-,13+,14?/m1/s1
InChIKeyWQBUDCDRJRMSAM-AMIUJLCOSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

Methyl (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) carbonate
CID 11106628
3-(2-Bromo-1-ethoxyethoxy)cyclohex-1-ene
CID 13203832
3-(2-Bromo-1-ethoxyethoxy)-1-methylcyclohex-1-ene
CID 13616444
(3S)-3-(2-bromo-1-ethoxyethoxy)cyclohexene
CID 101634339
3-[2-Bromo-1-(2-methylpropoxy)ethoxy]cyclohexene
CID 135042780
(4R,5S,6R)-6-(1-methoxyprop-2-ynoxy)-1,5-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 138964086
(4R,6R)-6-(1-bromo-2-methoxypropan-2-yl)oxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11001157
3-[(1-Bromo-2-methoxypropan-2-yl)oxy]-1,5,5-trimethylcyclohex-1-ene
CID 71350327
3-(1-Bromo-2-methoxypropan-2-yl)oxy-1-methylcyclohexene
CID 86182623
6,6-Diethoxy-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 10466207
1-Bromo-3-(1-ethoxyethoxy)-5,5-dimethylcyclohexene
CID 22749317
8-Bromo-5-(1-ethoxyethoxy)-2,6-dimethyloct-2-ene
CID 23341449

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene (CID 57207982) is (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@@H]1CC=C(C)[C@@H](OC(CBr)OCC)C1.
What is the InChIKey of (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
The InChIKey is WQBUDCDRJRMSAM-AMIUJLCOSA-N. The full InChI is InChI=1S/C14H23BrO2/c1-5-16-14(9-15)17-13-8-12(10(2)3)7-6-11(13)4/h6,12-14H,2,5,7-9H2,1,3-4H3/t12-,13+,14?/m1/s1.
What are the key properties of (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene?
(4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene has a molecular weight of 303.24 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-(2-bromo-1-ethoxyethoxy)-1-methyl-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 57207982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).