(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal

C10H13BrO — CID 144851288

IUPAC(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal
SMILESC=C/C(=C\C(=C)Br)C(C)(C)C=O
InChIInChI=1S/C10H13BrO/c1-5-9(6-8(2)11)10(3,4)7-12/h5-7H,1-2H2,3-4H3/b9-6+
InChIKeyPGMBLYXYVZHIHJ-RMKNXTFCSA-N
MW229.12 g/mol
LogP3.23
Rot. Bonds4

About (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal

(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal (PubChem CID 144851288) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal
PubChem CID144851288
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal
SMILESC=C/C(=C\C(=C)Br)C(C)(C)C=O
InChIInChI=1S/C10H13BrO/c1-5-9(6-8(2)11)10(3,4)7-12/h5-7H,1-2H2,3-4H3/b9-6+
InChIKeyPGMBLYXYVZHIHJ-RMKNXTFCSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-methylhexa-1,3,5-triene
CID 91031136
potassium (3E)-5-bromohexa-1,3,5-trien-3-olate
CID 144769155
(3E)-3-(2-fluoropropan-2-yl)-5,6-dimethylhepta-1,3,5-triene
CID 143048353
(3E)-2-bromo-5-methylidenehepta-1,3,6-trien-4-amine
CID 155582876
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-ol
CID 143577466
(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene
CID 121222824
3,3-dimethylpenta-1,4-diene-2-sulfonic acid
CID 123475012
(3E)-5-bromo-3-methoxyhexa-1,3,5-trien-2-ol
CID 171072212
tert-butyl (2Z)-3-bromo-2-prop-1-en-2-ylpenta-2,4-dienoate
CID 170757348
3-bromo-2,2-dimethylbut-3-enoic acid
CID 15085715
(3E,5Z)-2,4-dibromohepta-1,3,5-triene
CID 156818612
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane
CID 143577407

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal?
The IUPAC name of (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal (CID 144851288) is (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal.
What is the SMILES notation for (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal?
The canonical SMILES for (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal is C=C/C(=C\C(=C)Br)C(C)(C)C=O.
What is the InChIKey of (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal?
The InChIKey is PGMBLYXYVZHIHJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H13BrO/c1-5-9(6-8(2)11)10(3,4)7-12/h5-7H,1-2H2,3-4H3/b9-6+.
What are the key properties of (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal?
(3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal has a molecular weight of 229.12 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-ethenyl-2,2-dimethylhexa-3,5-dienal is sourced from PubChem (CID 144851288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).