hex-5-enyl 2-bromo-2-methylbutanoate

C11H19BrO2 — CID 141237616

IUPAChex-5-enyl 2-bromo-2-methylbutanoate
SMILESC=CCCCCOC(=O)C(C)(Br)CC
InChIInChI=1S/C11H19BrO2/c1-4-6-7-8-9-14-10(13)11(3,12)5-2/h4H,1,5-9H2,2-3H3
InChIKeySKHBRNBGDUHTQM-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.45
Rot. Bonds7

About hex-5-enyl 2-bromo-2-methylbutanoate

hex-5-enyl 2-bromo-2-methylbutanoate (PubChem CID 141237616) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is hex-5-enyl 2-bromo-2-methylbutanoate.

Molecular Properties

Compound Namehex-5-enyl 2-bromo-2-methylbutanoate
PubChem CID141237616
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Namehex-5-enyl 2-bromo-2-methylbutanoate
SMILESC=CCCCCOC(=O)C(C)(Br)CC
InChIInChI=1S/C11H19BrO2/c1-4-6-7-8-9-14-10(13)11(3,12)5-2/h4H,1,5-9H2,2-3H3
InChIKeySKHBRNBGDUHTQM-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.45
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

undec-10-enyl 2-bromo-2-methylpropanoate
CID 23113089
methyl propanoate;undec-10-enyl 2-bromo-2-methyltetradec-13-enoate
CID 174552627
pent-4-enyl 2-iodo-2-methylpropanoate
CID 11129735
2-bromo-2-methylhept-6-enoic acid
CID 14195750
hex-5-enyl acetate
CID 537536
ethyl hex-5-enyl carbonate
CID 45140691
2-bromo-2-methyltetradec-13-enoic acid
CID 87350164
dipentyl 2-methyl-2-prop-2-enylpropanedioate
CID 171777546
pentadec-14-enyl acetate
CID 87443745
nonadec-18-enyl acetate
CID 87443633
pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
CID 146636468
undec-10-enyl (E)-2-methylbut-2-enoate
CID 91701288

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl 2-bromo-2-methylbutanoate?
The IUPAC name of hex-5-enyl 2-bromo-2-methylbutanoate (CID 141237616) is hex-5-enyl 2-bromo-2-methylbutanoate.
What is the SMILES notation for hex-5-enyl 2-bromo-2-methylbutanoate?
The canonical SMILES for hex-5-enyl 2-bromo-2-methylbutanoate is C=CCCCCOC(=O)C(C)(Br)CC.
What is the InChIKey of hex-5-enyl 2-bromo-2-methylbutanoate?
The InChIKey is SKHBRNBGDUHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-4-6-7-8-9-14-10(13)11(3,12)5-2/h4H,1,5-9H2,2-3H3.
What are the key properties of hex-5-enyl 2-bromo-2-methylbutanoate?
hex-5-enyl 2-bromo-2-methylbutanoate has a molecular weight of 263.17 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2-bromo-2-methylbutanoate is sourced from PubChem (CID 141237616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).