5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene

C12H17BrO — CID 123472339

IUPAC5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene
SMILESCC(C)=CCOC1=C(C)CC(Br)C=C1
InChIInChI=1S/C12H17BrO/c1-9(2)6-7-14-12-5-4-11(13)8-10(12)3/h4-6,11H,7-8H2,1-3H3
InChIKeyLNCUXLPQCYMDCM-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.97
Rot. Bonds3

About 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene

5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene (PubChem CID 123472339) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene
PubChem CID123472339
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene
SMILESCC(C)=CCOC1=C(C)CC(Br)C=C1
InChIInChI=1S/C12H17BrO/c1-9(2)6-7-14-12-5-4-11(13)8-10(12)3/h4-6,11H,7-8H2,1-3H3
InChIKeyLNCUXLPQCYMDCM-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene
CID 89093933
2-[(E)-5-(bromomethyl)hept-5-en-3-yl]oxy-5-fluorocyclohexa-1,3-diene
CID 89391192
5-Bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 132196383
6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran
CID 142869295
4-bromo-1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluorocyclohexa-1,3-diene
CID 143772770
(2E,4E,6Z)-3-(1-bromoethyl)-5-fluoro-6-methoxynona-2,4,6-triene
CID 177961686
2-Ethoxy-1-methylcyclohexa-1,3-diene
CID 19805352
5-(4-bromobutyl)-2H-pyran
CID 19822401
5-Bromo-2-(methoxymethyl)cyclohexa-1,3-diene
CID 22649648
4-(1-bromoethyl)-2H-pyran
CID 22992280
4-(2-bromoethyl)-2H-pyran
CID 54479563
2-[2-(1-Bromoprop-2-enyl)cyclohexa-1,3-dien-1-yl]-1,4-dioxine
CID 57454127

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene?
The IUPAC name of 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene (CID 123472339) is 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene is CC(C)=CCOC1=C(C)CC(Br)C=C1.
What is the InChIKey of 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene?
The InChIKey is LNCUXLPQCYMDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-9(2)6-7-14-12-5-4-11(13)8-10(12)3/h4-6,11H,7-8H2,1-3H3.
What are the key properties of 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene?
5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene has a molecular weight of 257.17 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-2-(3-methylbut-2-enoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 123472339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).