1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene

C16H23BrO2 — CID 10381768

IUPAC1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene
SMILESCOc1cc(CC/C=C(\C)CCCBr)cc(OC)c1
InChIInChI=1S/C16H23BrO2/c1-13(7-5-9-17)6-4-8-14-10-15(18-2)12-16(11-14)19-3/h6,10-12H,4-5,7-9H2,1-3H3/b13-6+
InChIKeyCWZYJIXVCXGOIY-AWNIVKPZSA-N
MW327.26 g/mol
LogP4.76
Rot. Bonds8

About 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene

1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene (PubChem CID 10381768) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene
PubChem CID10381768
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene
SMILESCOc1cc(CC/C=C(\C)CCCBr)cc(OC)c1
InChIInChI=1S/C16H23BrO2/c1-13(7-5-9-17)6-4-8-14-10-15(18-2)12-16(11-14)19-3/h6,10-12H,4-5,7-9H2,1-3H3/b13-6+
InChIKeyCWZYJIXVCXGOIY-AWNIVKPZSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene?
The IUPAC name of 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene (CID 10381768) is 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene.
What is the SMILES notation for 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene?
The canonical SMILES for 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene is COc1cc(CC/C=C(\C)CCCBr)cc(OC)c1.
What is the InChIKey of 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene?
The InChIKey is CWZYJIXVCXGOIY-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-13(7-5-9-17)6-4-8-14-10-15(18-2)12-16(11-14)19-3/h6,10-12H,4-5,7-9H2,1-3H3/b13-6+.
What are the key properties of 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene?
1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene has a molecular weight of 327.26 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-7-bromo-4-methylhept-3-enyl]-3,5-dimethoxybenzene is sourced from PubChem (CID 10381768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).