(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid

C13H22Br2O2 — CID 102013277

IUPAC(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid
SMILESC=C(C)[C@@H](CC(CCBr)CCBr)[C@H](C)C(=O)O
InChIInChI=1S/C13H22Br2O2/c1-9(2)12(10(3)13(16)17)8-11(4-6-14)5-7-15/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,12+/m0/s1
InChIKeyFAKBRZDHTLLSIQ-CMPLNLGQSA-N
MW370.13 g/mol
LogP4.48
Rot. Bonds9

About (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid

(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid (PubChem CID 102013277) has the molecular formula C13H22Br2O2 and a molecular weight of 370.13 g/mol. Its IUPAC name is (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid.

Molecular Properties

Compound Name(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid
PubChem CID102013277
Molecular FormulaC13H22Br2O2
Molecular Weight370.13 g/mol
Exact Mass368.00
IUPAC Name(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid
SMILESC=C(C)[C@@H](CC(CCBr)CCBr)[C@H](C)C(=O)O
InChIInChI=1S/C13H22Br2O2/c1-9(2)12(10(3)13(16)17)8-11(4-6-14)5-7-15/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,12+/m0/s1
InChIKeyFAKBRZDHTLLSIQ-CMPLNLGQSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(2-propylheptyl)butanedioic acid
CID 87579570
3-hydroxy-2,4-dimethylpent-4-enoic acid
CID 13152656
acetic acid;2-(2-bromoethyl)propane-1,3-diol
CID 53446872
6-bromo-2,3-dimethylhexanoic acid
CID 18942136
6-bromo-3-hydroxy-2-methylhexanoic acid
CID 14637746
4-hydroxy-1-methylpentane-1,2,5-tricarboxylic acid
CID 91358739
2-amino-6-bromo-4-(bromomethyl)hexanoic acid
CID 15946145
methyl (2S,3R)-3-ethyl-2,4-dimethylpent-4-enoate
CID 10844880
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
N-(4-bromobutan-2-yl)acetamide
CID 83179388
2-[2-(1-aminoethylideneamino)ethyl]-3-methylbutanedioic acid
CID 118362424
6-ethoxy-3-ethoxycarbonyl-2,5-dimethyl-6-oxohexanoic acid
CID 59867004

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid?
The IUPAC name of (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid (CID 102013277) is (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid.
What is the SMILES notation for (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid?
The canonical SMILES for (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid is C=C(C)[C@@H](CC(CCBr)CCBr)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid?
The InChIKey is FAKBRZDHTLLSIQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H22Br2O2/c1-9(2)12(10(3)13(16)17)8-11(4-6-14)5-7-15/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,12+/m0/s1.
What are the key properties of (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid?
(2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid has a molecular weight of 370.13 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-7-bromo-5-(2-bromoethyl)-2-methyl-3-prop-1-en-2-ylheptanoic acid is sourced from PubChem (CID 102013277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).