1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene

C18H19BrO — CID 134857316

IUPAC1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene
SMILESC=CCOC(CC(=C)C)c1ccc2ccccc2c1Br
InChIInChI=1S/C18H19BrO/c1-4-11-20-17(12-13(2)3)16-10-9-14-7-5-6-8-15(14)18(16)19/h4-10,17H,1-2,11-12H2,3H3
InChIKeyCRBBDVHQNDXXJT-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.81
Rot. Bonds6

About 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene

1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene (PubChem CID 134857316) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene.

Molecular Properties

Compound Name1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene
PubChem CID134857316
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene
SMILESC=CCOC(CC(=C)C)c1ccc2ccccc2c1Br
InChIInChI=1S/C18H19BrO/c1-4-11-20-17(12-13(2)3)16-10-9-14-7-5-6-8-15(14)18(16)19/h4-10,17H,1-2,11-12H2,3H3
InChIKeyCRBBDVHQNDXXJT-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.81
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-prop-2-enoxybut-3-enyl)naphthalene?
The IUPAC name of 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene (CID 134857316) is 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene.
What is the SMILES notation for 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene?
The canonical SMILES for 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene is C=CCOC(CC(=C)C)c1ccc2ccccc2c1Br.
What is the InChIKey of 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene?
The InChIKey is CRBBDVHQNDXXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-4-11-20-17(12-13(2)3)16-10-9-14-7-5-6-8-15(14)18(16)19/h4-10,17H,1-2,11-12H2,3H3.
What are the key properties of 1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene?
1-bromo-2-(3-methyl-1-prop-2-enoxybut-3-enyl)naphthalene has a molecular weight of 331.25 g/mol, XLogP of 5.81, 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-prop-2-enoxybut-3-enyl)naphthalene is sourced from PubChem (CID 134857316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).