penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate

C12H19BrO2 — CID 141080671

IUPACpenta-1,4-dien-3-yl 2-bromo-4-methylhexanoate
SMILESC=CC(C=C)OC(=O)C(Br)CC(C)CC
InChIInChI=1S/C12H19BrO2/c1-5-9(4)8-11(13)12(14)15-10(6-2)7-3/h6-7,9-11H,2-3,5,8H2,1,4H3
InChIKeyIWSNXMMSPCNXPL-UHFFFAOYSA-N
MW275.19 g/mol
LogP3.47
Rot. Bonds7

About penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate

penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate (PubChem CID 141080671) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl 2-bromo-4-methylhexanoate
PubChem CID141080671
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Namepenta-1,4-dien-3-yl 2-bromo-4-methylhexanoate
SMILESC=CC(C=C)OC(=O)C(Br)CC(C)CC
InChIInChI=1S/C12H19BrO2/c1-5-9(4)8-11(13)12(14)15-10(6-2)7-3/h6-7,9-11H,2-3,5,8H2,1,4H3
InChIKeyIWSNXMMSPCNXPL-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate 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

propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272
penta-1,4-dien-3-yl carbamate
CID 55284689
2-(2-bromobutanoyloxy)-4-methylpentanoic acid
CID 142615476
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl (2S)-2-amino-4-methylhexanoate
CID 86635246
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
(1-bromo-3-methylpentyl)carbamic acid
CID 88767036
but-3-en-2-yl ethyl carbonate
CID 11137281
methyl 2-bromo-3-(but-3-en-2-ylamino)propanoate
CID 103264917
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
4-bromo-5-butan-2-yloxy-5-oxopentanoic acid
CID 87355685

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate?
The IUPAC name of penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate (CID 141080671) is penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate.
What is the SMILES notation for penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate?
The canonical SMILES for penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate is C=CC(C=C)OC(=O)C(Br)CC(C)CC.
What is the InChIKey of penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate?
The InChIKey is IWSNXMMSPCNXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-5-9(4)8-11(13)12(14)15-10(6-2)7-3/h6-7,9-11H,2-3,5,8H2,1,4H3.
What are the key properties of penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate?
penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate has a molecular weight of 275.19 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl 2-bromo-4-methylhexanoate is sourced from PubChem (CID 141080671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).