1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene

C17H19Br — CID 167063763

IUPAC1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene
SMILESC=CCC(C)(CC)c1ccc(Br)c2ccccc12
InChIInChI=1S/C17H19Br/c1-4-12-17(3,5-2)15-10-11-16(18)14-9-7-6-8-13(14)15/h4,6-11H,1,5,12H2,2-3H3
InChIKeyMXXBVWPWYWMQAB-UHFFFAOYSA-N
MW303.24 g/mol
LogP5.85
Rot. Bonds4

About 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene

1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene (PubChem CID 167063763) has the molecular formula C17H19Br and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene.

Molecular Properties

Compound Name1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene
PubChem CID167063763
Molecular FormulaC17H19Br
Molecular Weight303.24 g/mol
Exact Mass302.07
IUPAC Name1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene
SMILESC=CCC(C)(CC)c1ccc(Br)c2ccccc12
InChIInChI=1S/C17H19Br/c1-4-12-17(3,5-2)15-10-11-16(18)14-9-7-6-8-13(14)15/h4,6-11H,1,5,12H2,2-3H3
InChIKeyMXXBVWPWYWMQAB-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.24
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-4-(3-methylhex-5-en-3-yl)naphthalene?
The IUPAC name of 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene (CID 167063763) is 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene.
What is the SMILES notation for 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene?
The canonical SMILES for 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene is C=CCC(C)(CC)c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene?
The InChIKey is MXXBVWPWYWMQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br/c1-4-12-17(3,5-2)15-10-11-16(18)14-9-7-6-8-13(14)15/h4,6-11H,1,5,12H2,2-3H3.
What are the key properties of 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene?
1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene has a molecular weight of 303.24 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-methylhex-5-en-3-yl)naphthalene is sourced from PubChem (CID 167063763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).