pentyl 2-methylocta-3,4-diene-1-sulfonate

C14H26O3S — CID 174939399

IUPACpentyl 2-methylocta-3,4-diene-1-sulfonate
SMILESCCCC=C=CC(C)CS(=O)(=O)OCCCCC
InChIInChI=1S/C14H26O3S/c1-4-6-8-9-11-14(3)13-18(15,16)17-12-10-7-5-2/h8,11,14H,4-7,10,12-13H2,1-3H3
InChIKeyYRFRMOAKYXFBFV-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.67
Rot. Bonds10

About pentyl 2-methylocta-3,4-diene-1-sulfonate

pentyl 2-methylocta-3,4-diene-1-sulfonate (PubChem CID 174939399) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is pentyl 2-methylocta-3,4-diene-1-sulfonate.

Molecular Properties

Compound Namepentyl 2-methylocta-3,4-diene-1-sulfonate
PubChem CID174939399
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namepentyl 2-methylocta-3,4-diene-1-sulfonate
SMILESCCCC=C=CC(C)CS(=O)(=O)OCCCCC
InChIInChI=1S/C14H26O3S/c1-4-6-8-9-11-14(3)13-18(15,16)17-12-10-7-5-2/h8,11,14H,4-7,10,12-13H2,1-3H3
InChIKeyYRFRMOAKYXFBFV-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-methylocta-3,4-diene-1-sulfonate?
The IUPAC name of pentyl 2-methylocta-3,4-diene-1-sulfonate (CID 174939399) is pentyl 2-methylocta-3,4-diene-1-sulfonate.
What is the SMILES notation for pentyl 2-methylocta-3,4-diene-1-sulfonate?
The canonical SMILES for pentyl 2-methylocta-3,4-diene-1-sulfonate is CCCC=C=CC(C)CS(=O)(=O)OCCCCC.
What is the InChIKey of pentyl 2-methylocta-3,4-diene-1-sulfonate?
The InChIKey is YRFRMOAKYXFBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-4-6-8-9-11-14(3)13-18(15,16)17-12-10-7-5-2/h8,11,14H,4-7,10,12-13H2,1-3H3.
What are the key properties of pentyl 2-methylocta-3,4-diene-1-sulfonate?
pentyl 2-methylocta-3,4-diene-1-sulfonate has a molecular weight of 274.43 g/mol, XLogP of 3.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-methylocta-3,4-diene-1-sulfonate is sourced from PubChem (CID 174939399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).