2-methylpentyl 6-bromohexanoate

C12H23BrO2 — CID 91698499

IUPAC2-methylpentyl 6-bromohexanoate
SMILESCCCC(C)COC(=O)CCCCCBr
InChIInChI=1S/C12H23BrO2/c1-3-7-11(2)10-15-12(14)8-5-4-6-9-13/h11H,3-10H2,1-2H3
InChIKeyJMGALUFBIWBQEP-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.92
Rot. Bonds9

About 2-methylpentyl 6-bromohexanoate

2-methylpentyl 6-bromohexanoate (PubChem CID 91698499) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-methylpentyl 6-bromohexanoate.

Molecular Properties

Compound Name2-methylpentyl 6-bromohexanoate
PubChem CID91698499
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name2-methylpentyl 6-bromohexanoate
SMILESCCCC(C)COC(=O)CCCCCBr
InChIInChI=1S/C12H23BrO2/c1-3-7-11(2)10-15-12(14)8-5-4-6-9-13/h11H,3-10H2,1-2H3
InChIKeyJMGALUFBIWBQEP-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpentyl 6-bromohexanoate 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

Isoamyl hexanoate
CID 16617
Hexanoic acid, 2-methylbutyl ester
CID 102855
Ethyl 5-methylhexanoate
CID 234290
Hexanoic acid, 4-methyl-, ethyl ester
CID 102647
Ethyl 6-bromohexanoate
CID 117544
Hexanoic acid, 2-bromoethyl ester
CID 22688
4-Methylpentyl hexanoate
CID 567342
Ethyl 7-bromo-2,2-dimethylheptanoate
CID 11265571
Ethyl 2-bromo-2-ethylhexanoate
CID 3420088
Butyl 2-methylhexanoate
CID 14667921
Ethyl3-methylhexanoate
CID 12266707
Ethyl 2-methylhexanoate
CID 12714009

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 6-bromohexanoate?
The IUPAC name of 2-methylpentyl 6-bromohexanoate (CID 91698499) is 2-methylpentyl 6-bromohexanoate.
What is the SMILES notation for 2-methylpentyl 6-bromohexanoate?
The canonical SMILES for 2-methylpentyl 6-bromohexanoate is CCCC(C)COC(=O)CCCCCBr.
What is the InChIKey of 2-methylpentyl 6-bromohexanoate?
The InChIKey is JMGALUFBIWBQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-3-7-11(2)10-15-12(14)8-5-4-6-9-13/h11H,3-10H2,1-2H3.
What are the key properties of 2-methylpentyl 6-bromohexanoate?
2-methylpentyl 6-bromohexanoate has a molecular weight of 279.22 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 6-bromohexanoate is sourced from PubChem (CID 91698499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).