(7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate

C17H26O3S — CID 57261385

IUPAC(7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate
SMILESC=C(CCCC(C)C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3
InChIKeyXSKYJAMISLEXFY-UHFFFAOYSA-N
MW310.46 g/mol
LogP4.47
Rot. Bonds9

About (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate

(7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate (PubChem CID 57261385) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate
PubChem CID57261385
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate
SMILESC=C(CCCC(C)C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3
InChIKeyXSKYJAMISLEXFY-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate?
The IUPAC name of (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate (CID 57261385) is (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate?
The canonical SMILES for (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate is C=C(CCCC(C)C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate?
The InChIKey is XSKYJAMISLEXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3S/c1-14(2)6-5-7-15(3)12-13-20-21(18,19)17-10-8-16(4)9-11-17/h8-11,14H,3,5-7,12-13H2,1-2,4H3.
What are the key properties of (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate?
(7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-3-methylideneoctyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57261385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).