1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene

C19H21BrO — CID 134832644

IUPAC1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene
SMILESC=C(C)COC(CC(=C)C)c1ccc2ccccc2c1Br
InChIInChI=1S/C19H21BrO/c1-13(2)11-18(21-12-14(3)4)17-10-9-15-7-5-6-8-16(15)19(17)20/h5-10,18H,1,3,11-12H2,2,4H3
InChIKeyPCFNOGLBRLZYMK-UHFFFAOYSA-N
MW345.28 g/mol
LogP6.20
Rot. Bonds6

About 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene

1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene (PubChem CID 134832644) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene.

Molecular Properties

Compound Name1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene
PubChem CID134832644
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene
SMILESC=C(C)COC(CC(=C)C)c1ccc2ccccc2c1Br
InChIInChI=1S/C19H21BrO/c1-13(2)11-18(21-12-14(3)4)17-10-9-15-7-5-6-8-16(15)19(17)20/h5-10,18H,1,3,11-12H2,2,4H3
InChIKeyPCFNOGLBRLZYMK-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene?
The IUPAC name of 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene (CID 134832644) is 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene.
What is the SMILES notation for 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene?
The canonical SMILES for 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene is C=C(C)COC(CC(=C)C)c1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene?
The InChIKey is PCFNOGLBRLZYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-13(2)11-18(21-12-14(3)4)17-10-9-15-7-5-6-8-16(15)19(17)20/h5-10,18H,1,3,11-12H2,2,4H3.
What are the key properties of 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene?
1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene has a molecular weight of 345.28 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[3-methyl-1-(2-methylprop-2-enoxy)but-3-enyl]naphthalene is sourced from PubChem (CID 134832644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).