(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid

C9H13BrO3 — CID 174309963

IUPAC(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1=C[C@@H](C)CC(C(=O)O)C1Br
InChIInChI=1S/C9H13BrO3/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/h4-6,8H,3H2,1-2H3,(H,11,12)/t5-,6?,8?/m0/s1
InChIKeyQAMWPFPSLUKMDS-BHZOKHGKSA-N
MW249.10 g/mol
LogP2.02
Rot. Bonds2

About (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid

(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 174309963) has the molecular formula C9H13BrO3 and a molecular weight of 249.10 g/mol. Its IUPAC name is (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID174309963
Molecular FormulaC9H13BrO3
Molecular Weight249.10 g/mol
Exact Mass248.00
IUPAC Name(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC1=C[C@@H](C)CC(C(=O)O)C1Br
InChIInChI=1S/C9H13BrO3/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/h4-6,8H,3H2,1-2H3,(H,11,12)/t5-,6?,8?/m0/s1
InChIKeyQAMWPFPSLUKMDS-BHZOKHGKSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299452
(1R,2S,4S,5S)-4,5-dibromocyclohexane-1,2-dicarboxylic acid
CID 7500869
6-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13205155
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
cis-(1R,2S)-2-methoxycyclopropane-1-carboxylic acid
CID 14269839
2-(4-hydroxy-3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 53275991
(2S)-2-methylcyclopropane-1-carboxylic acid
CID 70278837
trans-(1R,2R)-2-methylcyclopropane-1-carboxylic acid
CID 6995705
trans-(1R,2R)-2-(methoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 84654598
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
2-methoxycyclobutane-1-carboxylic acid
CID 130021042
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426

Frequently Asked Questions

What is the IUPAC name of (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid (CID 174309963) is (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid is COC1=C[C@@H](C)CC(C(=O)O)C1Br.
What is the InChIKey of (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is QAMWPFPSLUKMDS-BHZOKHGKSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/h4-6,8H,3H2,1-2H3,(H,11,12)/t5-,6?,8?/m0/s1.
What are the key properties of (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid?
(5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 249.10 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-bromo-3-methoxy-5-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 174309963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).