[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate

C15H29BrO3 — CID 10568923

IUPAC[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate
SMILESCCC[C@H](C)C[C@@H](C)CC(CO)COC(=O)C(C)Br
InChIInChI=1S/C15H29BrO3/c1-5-6-11(2)7-12(3)8-14(9-17)10-19-15(18)13(4)16/h11-14,17H,5-10H2,1-4H3/t11-,12+,13?,14?/m0/s1
InChIKeyUWDFLOPOFXKBEK-MRFVTOPCSA-N
MW337.30 g/mol
LogP3.77
Rot. Bonds10

About [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate

[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate (PubChem CID 10568923) has the molecular formula C15H29BrO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate.

Molecular Properties

Compound Name[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate
PubChem CID10568923
Molecular FormulaC15H29BrO3
Molecular Weight337.30 g/mol
Exact Mass336.13
IUPAC Name[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate
SMILESCCC[C@H](C)C[C@@H](C)CC(CO)COC(=O)C(C)Br
InChIInChI=1S/C15H29BrO3/c1-5-6-11(2)7-12(3)8-14(9-17)10-19-15(18)13(4)16/h11-14,17H,5-10H2,1-4H3/t11-,12+,13?,14?/m0/s1
InChIKeyUWDFLOPOFXKBEK-MRFVTOPCSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R)-2,4-dimethylheptyl]propane-1,3-diol
CID 10655741
ethyl (2R)-2-bromopropanoate
CID 7003709
4,6,8,10-tetramethyltridecan-1-ol
CID 172545129
4,6-dimethyl-2-propylheptan-1-ol
CID 122367214
2-methylpentyl 2-aminopropanoate
CID 103284268
7-ethyl-3,5,9-trimethyldodecane
CID 123315944
(2R,4R)-4-methyl-2-propylhexan-1-ol
CID 92950667
2-methylpentyl 3-amino-2-methylpropanoate
CID 103284221
2-ethyl-4-methylnonan-1-ol
CID 21358744
2-propylpentyl 2-methylbutanoate
CID 155014190
2-methylpentyl (2R)-2-amino-4-methylpentanoate
CID 103284088
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate?
The IUPAC name of [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate (CID 10568923) is [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate.
What is the SMILES notation for [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate?
The canonical SMILES for [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate is CCC[C@H](C)C[C@@H](C)CC(CO)COC(=O)C(C)Br.
What is the InChIKey of [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate?
The InChIKey is UWDFLOPOFXKBEK-MRFVTOPCSA-N. The full InChI is InChI=1S/C15H29BrO3/c1-5-6-11(2)7-12(3)8-14(9-17)10-19-15(18)13(4)16/h11-14,17H,5-10H2,1-4H3/t11-,12+,13?,14?/m0/s1.
What are the key properties of [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate?
[(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate has a molecular weight of 337.30 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-2-(hydroxymethyl)-4,6-dimethylnonyl] 2-bromopropanoate is sourced from PubChem (CID 10568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).