heptyl 2-bromobutanoate

C11H21BrO2 — CID 527510

IUPACheptyl 2-bromobutanoate
SMILESCCCCCCCOC(=O)C(Br)CC
InChIInChI=1S/C11H21BrO2/c1-3-5-6-7-8-9-14-11(13)10(12)4-2/h10H,3-9H2,1-2H3
InChIKeyMTMOXPALHHFPIA-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.67
Rot. Bonds8

About heptyl 2-bromobutanoate

heptyl 2-bromobutanoate (PubChem CID 527510) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is heptyl 2-bromobutanoate.

Molecular Properties

Compound Nameheptyl 2-bromobutanoate
PubChem CID527510
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Nameheptyl 2-bromobutanoate
SMILESCCCCCCCOC(=O)C(Br)CC
InChIInChI=1S/C11H21BrO2/c1-3-5-6-7-8-9-14-11(13)10(12)4-2/h10H,3-9H2,1-2H3
InChIKeyMTMOXPALHHFPIA-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.67
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'}

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Related Compounds

undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
octyl 2-bromododecanoate
CID 146451299
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
dodecyl 2-bromo-5-pentanoyloxypentanoate
CID 146451302
decyl 2-aminobutanoate
CID 5124907
octyl 2-bromo-3-oxopropanoate
CID 132916305
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dibutyl 2-bromobutanedioate
CID 45116964

Frequently Asked Questions

What is the IUPAC name of heptyl 2-bromobutanoate?
The IUPAC name of heptyl 2-bromobutanoate (CID 527510) is heptyl 2-bromobutanoate.
What is the SMILES notation for heptyl 2-bromobutanoate?
The canonical SMILES for heptyl 2-bromobutanoate is CCCCCCCOC(=O)C(Br)CC.
What is the InChIKey of heptyl 2-bromobutanoate?
The InChIKey is MTMOXPALHHFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-3-5-6-7-8-9-14-11(13)10(12)4-2/h10H,3-9H2,1-2H3.
What are the key properties of heptyl 2-bromobutanoate?
heptyl 2-bromobutanoate has a molecular weight of 265.19 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-bromobutanoate is sourced from PubChem (CID 527510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).