[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C33H52O5S — CID 54314702

IUPAC[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
InChIInChI=1S/C33H52O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28-20-18-27(19-21-28)25-29-30-22-23-33(31(29)34,32(30,2)3)26-39(35,36)37/h18-21,25,30H,4-17,22-24,26H2,1-3H3,(H,35,36,37)
InChIKeySNIUQZKGXNRARK-UHFFFAOYSA-N
MW560.84 g/mol
LogP8.82
Rot. Bonds19

About [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 54314702) has the molecular formula C33H52O5S and a molecular weight of 560.84 g/mol. Its IUPAC name is [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID54314702
Molecular FormulaC33H52O5S
Molecular Weight560.84 g/mol
Exact Mass560.35
IUPAC Name[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCOc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1
InChIInChI=1S/C33H52O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28-20-18-27(19-21-28)25-29-30-22-23-33(31(29)34,32(30,2)3)26-39(35,36)37/h18-21,25,30H,4-17,22-24,26H2,1-3H3,(H,35,36,37)
InChIKeySNIUQZKGXNRARK-UHFFFAOYSA-N
XLogP8.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid with MolForge

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Related Compounds

CID 159430806
CID 159430806
1,7,7-trimethyl-3-[[4-[4-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenoxy]butoxy]phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 54502070
[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 57183569
[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 125121435
3-[[4-(2-hydroxyethoxy)phenyl]methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 54451397
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
octyl 2-hydroxybenzoate;1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 70148248
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538620
oxo-[4-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methanesulfonic acid
CID 172827640

Frequently Asked Questions

What is the IUPAC name of [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 54314702) is [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CCCCCCCCCCCCCCCCOc1ccc(C=C2C(=O)C3(CS(=O)(=O)O)CCC2C3(C)C)cc1.
What is the InChIKey of [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is SNIUQZKGXNRARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-28-20-18-27(19-21-28)25-29-30-22-23-33(31(29)34,32(30,2)3)26-39(35,36)37/h18-21,25,30H,4-17,22-24,26H2,1-3H3,(H,35,36,37).
What are the key properties of [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 560.84 g/mol, XLogP of 8.82, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 54314702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).