[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate

C17H24O4S — CID 134983387

IUPAC[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate
SMILESC=C(/C=C/COCCCC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O4S/c1-4-5-12-20-13-6-7-16(3)14-21-22(18,19)17-10-8-15(2)9-11-17/h6-11H,3-5,12-14H2,1-2H3/b7-6+
InChIKeyRZBALPQSDVBKSC-VOTSOKGWSA-N
MW324.44 g/mol
LogP3.63
Rot. Bonds10

About [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate

[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate (PubChem CID 134983387) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate
PubChem CID134983387
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate
SMILESC=C(/C=C/COCCCC)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O4S/c1-4-5-12-20-13-6-7-16(3)14-21-22(18,19)17-10-8-15(2)9-11-17/h6-11H,3-5,12-14H2,1-2H3/b7-6+
InChIKeyRZBALPQSDVBKSC-VOTSOKGWSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
non-3-enyl 4-methylbenzenesulfonate
CID 73182731
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
(E)-non-4-en-1-ol;[(E)-non-4-enyl] 4-methylbenzenesulfonate
CID 90871798
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
methyl (E)-3-[(2R)-1-butoxy-3-(4-methylphenyl)sulfonyloxypropan-2-yl]oxyprop-2-enoate
CID 90369754
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279

Frequently Asked Questions

What is the IUPAC name of [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate (CID 134983387) is [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate is C=C(/C=C/COCCCC)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is RZBALPQSDVBKSC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H24O4S/c1-4-5-12-20-13-6-7-16(3)14-21-22(18,19)17-10-8-15(2)9-11-17/h6-11H,3-5,12-14H2,1-2H3/b7-6+.
What are the key properties of [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate?
[(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 324.44 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-butoxy-2-methylidenepent-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134983387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).