(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C23H31BrO2 — CID 59956748

IUPAC(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESCc1cc(Br)ccc1CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C23H31BrO2/c1-16-14-20(24)13-12-17(16)6-5-8-22-19-11-10-18(15-19)21(22)7-3-2-4-9-23(25)26/h3,7,12-14,18-19,21-22H,2,4-6,8-11,15H2,1H3,(H,25,26)/b7-3-/t18-,19+,21-,22-/m0/s1
InChIKeyOTGWFIQOMOOOAW-STUHUOAYSA-N
MW419.40 g/mol
LogP6.55
Rot. Bonds9

About (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 59956748) has the molecular formula C23H31BrO2 and a molecular weight of 419.40 g/mol. Its IUPAC name is (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID59956748
Molecular FormulaC23H31BrO2
Molecular Weight419.40 g/mol
Exact Mass418.15
IUPAC Name(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESCc1cc(Br)ccc1CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1/C=C\CCCC(=O)O
InChIInChI=1S/C23H31BrO2/c1-16-14-20(24)13-12-17(16)6-5-8-22-19-11-10-18(15-19)21(22)7-3-2-4-9-23(25)26/h3,7,12-14,18-19,21-22H,2,4-6,8-11,15H2,1H3,(H,25,26)/b7-3-/t18-,19+,21-,22-/m0/s1
InChIKeyOTGWFIQOMOOOAW-STUHUOAYSA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 59956748) is (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is Cc1cc(Br)ccc1CCC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is OTGWFIQOMOOOAW-STUHUOAYSA-N. The full InChI is InChI=1S/C23H31BrO2/c1-16-14-20(24)13-12-17(16)6-5-8-22-19-11-10-18(15-19)21(22)7-3-2-4-9-23(25)26/h3,7,12-14,18-19,21-22H,2,4-6,8-11,15H2,1H3,(H,25,26)/b7-3-/t18-,19+,21-,22-/m0/s1.
What are the key properties of (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
(Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 419.40 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1S,2R,3S,4R)-3-[3-(4-bromo-2-methylphenyl)propyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 59956748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).