4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol

C17H21BrO2 — CID 165122462

IUPAC4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol
SMILESC=C(C)C1CC=C(C)CC1c1c(O)cc(C)c(Br)c1O
InChIInChI=1S/C17H21BrO2/c1-9(2)12-6-5-10(3)7-13(12)15-14(19)8-11(4)16(18)17(15)20/h5,8,12-13,19-20H,1,6-7H2,2-4H3
InChIKeyVIOLFOHVJWPLRI-UHFFFAOYSA-N
MW337.26 g/mol
LogP5.18
Rot. Bonds2

About 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol

4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol (PubChem CID 165122462) has the molecular formula C17H21BrO2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol
PubChem CID165122462
Molecular FormulaC17H21BrO2
Molecular Weight337.26 g/mol
Exact Mass336.07
IUPAC Name4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol
SMILESC=C(C)C1CC=C(C)CC1c1c(O)cc(C)c(Br)c1O
InChIInChI=1S/C17H21BrO2/c1-9(2)12-6-5-10(3)7-13(12)15-14(19)8-11(4)16(18)17(15)20/h5,8,12-13,19-20H,1,6-7H2,2-4H3
InChIKeyVIOLFOHVJWPLRI-UHFFFAOYSA-N
XLogP5.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.26
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol?
The IUPAC name of 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol (CID 165122462) is 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol.
What is the SMILES notation for 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol?
The canonical SMILES for 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol is C=C(C)C1CC=C(C)CC1c1c(O)cc(C)c(Br)c1O.
What is the InChIKey of 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol?
The InChIKey is VIOLFOHVJWPLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO2/c1-9(2)12-6-5-10(3)7-13(12)15-14(19)8-11(4)16(18)17(15)20/h5,8,12-13,19-20H,1,6-7H2,2-4H3.
What are the key properties of 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol?
4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol has a molecular weight of 337.26 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-2-(3-methyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl)benzene-1,3-diol is sourced from PubChem (CID 165122462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).