methyl (2R,3S)-2,3-dibromononanoate

C10H18Br2O2 — CID 134966243

IUPACmethyl (2R,3S)-2,3-dibromononanoate
SMILESCCCCCC[C@H](Br)[C@H](Br)C(=O)OC
InChIInChI=1S/C10H18Br2O2/c1-3-4-5-6-7-8(11)9(12)10(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyADIKCPDPNLQOOP-IUCAKERBSA-N
MW330.06 g/mol
LogP3.66
Rot. Bonds7

About methyl (2R,3S)-2,3-dibromononanoate

methyl (2R,3S)-2,3-dibromononanoate (PubChem CID 134966243) has the molecular formula C10H18Br2O2 and a molecular weight of 330.06 g/mol. Its IUPAC name is methyl (2R,3S)-2,3-dibromononanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2,3-dibromononanoate
PubChem CID134966243
Molecular FormulaC10H18Br2O2
Molecular Weight330.06 g/mol
Exact Mass327.97
IUPAC Namemethyl (2R,3S)-2,3-dibromononanoate
SMILESCCCCCC[C@H](Br)[C@H](Br)C(=O)OC
InChIInChI=1S/C10H18Br2O2/c1-3-4-5-6-7-8(11)9(12)10(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyADIKCPDPNLQOOP-IUCAKERBSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.06
LogP ≤ 53.66
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

methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl 3-bromo-2-hydroxyhexadecanoate
CID 71429988
methyl (2R,3R)-2-bromo-3-(ethoxycarbonylamino)decanoate
CID 10991759
methyl 2-sulfanylundecanoate
CID 90343263
dimethyl 2-dodecylpropanedioate
CID 158514957
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl (2R)-2-methylnonanoate
CID 12525305

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2,3-dibromononanoate?
The IUPAC name of methyl (2R,3S)-2,3-dibromononanoate (CID 134966243) is methyl (2R,3S)-2,3-dibromononanoate.
What is the SMILES notation for methyl (2R,3S)-2,3-dibromononanoate?
The canonical SMILES for methyl (2R,3S)-2,3-dibromononanoate is CCCCCC[C@H](Br)[C@H](Br)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2,3-dibromononanoate?
The InChIKey is ADIKCPDPNLQOOP-IUCAKERBSA-N. The full InChI is InChI=1S/C10H18Br2O2/c1-3-4-5-6-7-8(11)9(12)10(13)14-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of methyl (2R,3S)-2,3-dibromononanoate?
methyl (2R,3S)-2,3-dibromononanoate has a molecular weight of 330.06 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2,3-dibromononanoate is sourced from PubChem (CID 134966243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).