ethyl 2-bromo-3-formylheptanoate

C10H17BrO3 — CID 139903266

IUPACethyl 2-bromo-3-formylheptanoate
SMILESCCCCC(C=O)C(Br)C(=O)OCC
InChIInChI=1S/C10H17BrO3/c1-3-5-6-8(7-12)9(11)10(13)14-4-2/h7-9H,3-6H2,1-2H3
InChIKeyHHSYQCUTHPCUQP-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.32
Rot. Bonds7

About ethyl 2-bromo-3-formylheptanoate

ethyl 2-bromo-3-formylheptanoate (PubChem CID 139903266) has the molecular formula C10H17BrO3 and a molecular weight of 265.15 g/mol. Its IUPAC name is ethyl 2-bromo-3-formylheptanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-formylheptanoate
PubChem CID139903266
Molecular FormulaC10H17BrO3
Molecular Weight265.15 g/mol
Exact Mass264.04
IUPAC Nameethyl 2-bromo-3-formylheptanoate
SMILESCCCCC(C=O)C(Br)C(=O)OCC
InChIInChI=1S/C10H17BrO3/c1-3-5-6-8(7-12)9(11)10(13)14-4-2/h7-9H,3-6H2,1-2H3
InChIKeyHHSYQCUTHPCUQP-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
2-(diaminomethyl)hexanal
CID 174437838
ethyl (2S,3S)-2-bromo-3-hydroxydecanoate
CID 121010928
ethyl 2-formylheptanoate
CID 13330717
ethyl 2-methylhexanoate
CID 12714009
diethyl 2-bromo-3-methylbutanedioate
CID 22292929
ethyl 2-bromo-3-oxopropanoate;methoxyethane
CID 169135125
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
ethyl 2-ethylhexyl carbonate
CID 54194012
3-formyl-2-pentyloctanamide
CID 174696603
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
2-(dihydroxymethyl)heptanal
CID 174908382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-formylheptanoate?
The IUPAC name of ethyl 2-bromo-3-formylheptanoate (CID 139903266) is ethyl 2-bromo-3-formylheptanoate.
What is the SMILES notation for ethyl 2-bromo-3-formylheptanoate?
The canonical SMILES for ethyl 2-bromo-3-formylheptanoate is CCCCC(C=O)C(Br)C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-3-formylheptanoate?
The InChIKey is HHSYQCUTHPCUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO3/c1-3-5-6-8(7-12)9(11)10(13)14-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-bromo-3-formylheptanoate?
ethyl 2-bromo-3-formylheptanoate has a molecular weight of 265.15 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-formylheptanoate is sourced from PubChem (CID 139903266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).