3-octan-3-yloxysulfonylpropyl prop-2-enoate

C14H26O5S — CID 150351538

IUPAC3-octan-3-yloxysulfonylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)OC(CC)CCCCC
InChIInChI=1S/C14H26O5S/c1-4-7-8-10-13(5-2)19-20(16,17)12-9-11-18-14(15)6-3/h6,13H,3-5,7-12H2,1-2H3
InChIKeyGTVJGRMIIHTVQD-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.81
Rot. Bonds12

About 3-octan-3-yloxysulfonylpropyl prop-2-enoate

3-octan-3-yloxysulfonylpropyl prop-2-enoate (PubChem CID 150351538) has the molecular formula C14H26O5S and a molecular weight of 306.42 g/mol. Its IUPAC name is 3-octan-3-yloxysulfonylpropyl prop-2-enoate.

Molecular Properties

Compound Name3-octan-3-yloxysulfonylpropyl prop-2-enoate
PubChem CID150351538
Molecular FormulaC14H26O5S
Molecular Weight306.42 g/mol
Exact Mass306.15
IUPAC Name3-octan-3-yloxysulfonylpropyl prop-2-enoate
SMILESC=CC(=O)OCCCS(=O)(=O)OC(CC)CCCCC
InChIInChI=1S/C14H26O5S/c1-4-7-8-10-13(5-2)19-20(16,17)12-9-11-18-14(15)6-3/h6,13H,3-5,7-12H2,1-2H3
InChIKeyGTVJGRMIIHTVQD-UHFFFAOYSA-N
XLogP2.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Related Compounds

6-prop-2-enoyloxydodecyl prop-2-enoate
CID 151920559
[(3S)-octan-3-yl] prop-2-enoate
CID 93001261
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
pentatriacontyl prop-2-enoate
CID 141309454
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
6-methyltetradecyl prop-2-enoate
CID 87169125
7-methyltridecyl prop-2-enoate
CID 139834261
2,2-bis(hydroxymethyl)propane-1,3-diol;pentyl prop-2-enoate
CID 160979540

Frequently Asked Questions

What is the IUPAC name of 3-octan-3-yloxysulfonylpropyl prop-2-enoate?
The IUPAC name of 3-octan-3-yloxysulfonylpropyl prop-2-enoate (CID 150351538) is 3-octan-3-yloxysulfonylpropyl prop-2-enoate.
What is the SMILES notation for 3-octan-3-yloxysulfonylpropyl prop-2-enoate?
The canonical SMILES for 3-octan-3-yloxysulfonylpropyl prop-2-enoate is C=CC(=O)OCCCS(=O)(=O)OC(CC)CCCCC.
What is the InChIKey of 3-octan-3-yloxysulfonylpropyl prop-2-enoate?
The InChIKey is GTVJGRMIIHTVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5S/c1-4-7-8-10-13(5-2)19-20(16,17)12-9-11-18-14(15)6-3/h6,13H,3-5,7-12H2,1-2H3.
What are the key properties of 3-octan-3-yloxysulfonylpropyl prop-2-enoate?
3-octan-3-yloxysulfonylpropyl prop-2-enoate has a molecular weight of 306.42 g/mol, XLogP of 2.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octan-3-yloxysulfonylpropyl prop-2-enoate is sourced from PubChem (CID 150351538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).