1-bromo-4-methylpentane;ethyl 2-chloropropanoate

C11H22BrClO2 — CID 174681358

IUPAC1-bromo-4-methylpentane;ethyl 2-chloropropanoate
SMILESCC(C)CCCBr.CCOC(=O)C(C)Cl
InChIInChI=1S/C6H13Br.C5H9ClO2/c1-6(2)4-3-5-7;1-3-8-5(7)4(2)6/h6H,3-5H2,1-2H3;4H,3H2,1-2H3
InChIKeyPARQWYXQOLXVQS-UHFFFAOYSA-N
MW301.65 g/mol
LogP3.99
Rot. Bonds5

About 1-bromo-4-methylpentane;ethyl 2-chloropropanoate

1-bromo-4-methylpentane;ethyl 2-chloropropanoate (PubChem CID 174681358) has the molecular formula C11H22BrClO2 and a molecular weight of 301.65 g/mol. Its IUPAC name is 1-bromo-4-methylpentane;ethyl 2-chloropropanoate.

Molecular Properties

Compound Name1-bromo-4-methylpentane;ethyl 2-chloropropanoate
PubChem CID174681358
Molecular FormulaC11H22BrClO2
Molecular Weight301.65 g/mol
Exact Mass300.05
IUPAC Name1-bromo-4-methylpentane;ethyl 2-chloropropanoate
SMILESCC(C)CCCBr.CCOC(=O)C(C)Cl
InChIInChI=1S/C6H13Br.C5H9ClO2/c1-6(2)4-3-5-7;1-3-8-5(7)4(2)6/h6H,3-5H2,1-2H3;4H,3H2,1-2H3
InChIKeyPARQWYXQOLXVQS-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2,5-dibromopentanoate
CID 98051251
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
ethyl 17-methyloctadecanoate
CID 122524767
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 2-(4-methylpentoxy)pentanoate
CID 83037799
propyl (2S)-2-chloropropanoate
CID 40565872
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
nonyl 2-chloropropanoate
CID 527519
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
ethyl acetate;tris(2-methylpentane)
CID 173095703
ethyl (2S,3S)-2-amino-3-hydroxy-15-methylhexadecanoate
CID 124639855
ethyl 2-acetyl-8-bromooctanoate
CID 21429321

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylpentane;ethyl 2-chloropropanoate?
The IUPAC name of 1-bromo-4-methylpentane;ethyl 2-chloropropanoate (CID 174681358) is 1-bromo-4-methylpentane;ethyl 2-chloropropanoate.
What is the SMILES notation for 1-bromo-4-methylpentane;ethyl 2-chloropropanoate?
The canonical SMILES for 1-bromo-4-methylpentane;ethyl 2-chloropropanoate is CC(C)CCCBr.CCOC(=O)C(C)Cl.
What is the InChIKey of 1-bromo-4-methylpentane;ethyl 2-chloropropanoate?
The InChIKey is PARQWYXQOLXVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Br.C5H9ClO2/c1-6(2)4-3-5-7;1-3-8-5(7)4(2)6/h6H,3-5H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 1-bromo-4-methylpentane;ethyl 2-chloropropanoate?
1-bromo-4-methylpentane;ethyl 2-chloropropanoate has a molecular weight of 301.65 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylpentane;ethyl 2-chloropropanoate is sourced from PubChem (CID 174681358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).