(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene

C12H19BrO — CID 130335445

IUPAC(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene
SMILESC=C(Br)/C=C(C)/C(=C\C)OCCCC
InChIInChI=1S/C12H19BrO/c1-5-7-8-14-12(6-2)10(3)9-11(4)13/h6,9H,4-5,7-8H2,1-3H3/b10-9+,12-6+
InChIKeyJWZJHDKIXCFBDF-AYCKBHPDSA-N
MW259.19 g/mol
LogP4.56
Rot. Bonds6

About (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene

(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene (PubChem CID 130335445) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene
PubChem CID130335445
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene
SMILESC=C(Br)/C=C(C)/C(=C\C)OCCCC
InChIInChI=1S/C12H19BrO/c1-5-7-8-14-12(6-2)10(3)9-11(4)13/h6,9H,4-5,7-8H2,1-3H3/b10-9+,12-6+
InChIKeyJWZJHDKIXCFBDF-AYCKBHPDSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dibutoxyhexa-2,4-diene
CID 141019728
3-butoxy-4-methoxyhexa-2,4-diene
CID 175251370
2-butoxybut-2-enoic acid
CID 174830765
5-butoxy-4-methyl-2-methylidene-5-oxopent-3-enoic acid
CID 54059512
2-butoxy-3-methylidenepent-1-ene
CID 89105844
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
(3E)-2-bromo-4-ethoxyhexa-1,3-diene
CID 134176188
1-butoxyethenyl 2-methylprop-2-enoate
CID 139616041
butan-2-one;butyl prop-2-enoate
CID 88737685
1-but-1-en-2-yloxyhexane
CID 57257919
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene (CID 130335445) is (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene is C=C(Br)/C=C(C)/C(=C\C)OCCCC.
What is the InChIKey of (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene?
The InChIKey is JWZJHDKIXCFBDF-AYCKBHPDSA-N. The full InChI is InChI=1S/C12H19BrO/c1-5-7-8-14-12(6-2)10(3)9-11(4)13/h6,9H,4-5,7-8H2,1-3H3/b10-9+,12-6+.
What are the key properties of (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene?
(3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene has a molecular weight of 259.19 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-bromo-5-butoxy-4-methylhepta-1,3,5-triene is sourced from PubChem (CID 130335445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).