1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene

C13H15Br — CID 138969388

IUPAC1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene
SMILESC=CC[C@@](C)(C=C)c1ccc(Br)cc1
InChIInChI=1S/C13H15Br/c1-4-10-13(3,5-2)11-6-8-12(14)9-7-11/h4-9H,1-2,10H2,3H3/t13-/m1/s1
InChIKeyBMFQQUPYUIVQOD-CYBMUJFWSA-N
MW251.17 g/mol
LogP4.47
Rot. Bonds4

About 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene

1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene (PubChem CID 138969388) has the molecular formula C13H15Br and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene
PubChem CID138969388
Molecular FormulaC13H15Br
Molecular Weight251.17 g/mol
Exact Mass250.04
IUPAC Name1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene
SMILESC=CC[C@@](C)(C=C)c1ccc(Br)cc1
InChIInChI=1S/C13H15Br/c1-4-10-13(3,5-2)11-6-8-12(14)9-7-11/h4-9H,1-2,10H2,3H3/t13-/m1/s1
InChIKeyBMFQQUPYUIVQOD-CYBMUJFWSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 54.47
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-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene?
The IUPAC name of 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene (CID 138969388) is 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene?
The canonical SMILES for 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene is C=CC[C@@](C)(C=C)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene?
The InChIKey is BMFQQUPYUIVQOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15Br/c1-4-10-13(3,5-2)11-6-8-12(14)9-7-11/h4-9H,1-2,10H2,3H3/t13-/m1/s1.
What are the key properties of 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene?
1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene has a molecular weight of 251.17 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(3S)-3-methylhexa-1,5-dien-3-yl]benzene is sourced from PubChem (CID 138969388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).