2,3-dibromo-4-ethyl-5-methylhexanoic acid

C9H16Br2O2 — CID 123676893

IUPAC2,3-dibromo-4-ethyl-5-methylhexanoic acid
SMILESCCC(C(C)C)C(Br)C(Br)C(=O)O
InChIInChI=1S/C9H16Br2O2/c1-4-6(5(2)3)7(10)8(11)9(12)13/h5-8H,4H2,1-3H3,(H,12,13)
InChIKeyNPANTGFUNRJRPN-UHFFFAOYSA-N
MW316.03 g/mol
LogP3.28
Rot. Bonds5

About 2,3-dibromo-4-ethyl-5-methylhexanoic acid

2,3-dibromo-4-ethyl-5-methylhexanoic acid (PubChem CID 123676893) has the molecular formula C9H16Br2O2 and a molecular weight of 316.03 g/mol. Its IUPAC name is 2,3-dibromo-4-ethyl-5-methylhexanoic acid.

Molecular Properties

Compound Name2,3-dibromo-4-ethyl-5-methylhexanoic acid
PubChem CID123676893
Molecular FormulaC9H16Br2O2
Molecular Weight316.03 g/mol
Exact Mass313.95
IUPAC Name2,3-dibromo-4-ethyl-5-methylhexanoic acid
SMILESCCC(C(C)C)C(Br)C(Br)C(=O)O
InChIInChI=1S/C9H16Br2O2/c1-4-6(5(2)3)7(10)8(11)9(12)13/h5-8H,4H2,1-3H3,(H,12,13)
InChIKeyNPANTGFUNRJRPN-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.03
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate
CID 57108616
(2R,3R)-2-bromo-3-hydroxy-4-methylpentanoic acid
CID 130641963
(2R,3R)-2,3-dibromobutanedioic acid
CID 3246557
3-amino-4,5-diethyl-6-methylheptanoic acid
CID 11321870
2-bromobutanoic acid;hydrochloride
CID 87779370
(2S)-2-bromopropanoic acid
CID 642232
(2S,3S)-2-bromo-3-hydroxyhexanoic acid
CID 131169369
azane;2-bromobutanoic acid;hydrochloride
CID 174726055
4-ethyl-3,5-dihydroxy-2-methylhexanoic acid
CID 23094284
(2S,3R)-2-bromo-3-methoxybutanedioic acid
CID 134993226
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4-ethyl-5-methylhexanoic acid?
The IUPAC name of 2,3-dibromo-4-ethyl-5-methylhexanoic acid (CID 123676893) is 2,3-dibromo-4-ethyl-5-methylhexanoic acid.
What is the SMILES notation for 2,3-dibromo-4-ethyl-5-methylhexanoic acid?
The canonical SMILES for 2,3-dibromo-4-ethyl-5-methylhexanoic acid is CCC(C(C)C)C(Br)C(Br)C(=O)O.
What is the InChIKey of 2,3-dibromo-4-ethyl-5-methylhexanoic acid?
The InChIKey is NPANTGFUNRJRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Br2O2/c1-4-6(5(2)3)7(10)8(11)9(12)13/h5-8H,4H2,1-3H3,(H,12,13).
What are the key properties of 2,3-dibromo-4-ethyl-5-methylhexanoic acid?
2,3-dibromo-4-ethyl-5-methylhexanoic acid has a molecular weight of 316.03 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4-ethyl-5-methylhexanoic acid is sourced from PubChem (CID 123676893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).