6-(decyldisulfanyl)hexyl prop-2-enoate

C19H36O2S2 — CID 176740463

IUPAC6-(decyldisulfanyl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCSSCCCCCCCCCC
InChIInChI=1S/C19H36O2S2/c1-3-5-6-7-8-9-11-14-17-22-23-18-15-12-10-13-16-21-19(20)4-2/h4H,2-3,5-18H2,1H3
InChIKeyIIAUARSIRRYNDZ-UHFFFAOYSA-N
MW360.63 g/mol
LogP6.80
Rot. Bonds18

About 6-(decyldisulfanyl)hexyl prop-2-enoate

6-(decyldisulfanyl)hexyl prop-2-enoate (PubChem CID 176740463) has the molecular formula C19H36O2S2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 6-(decyldisulfanyl)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(decyldisulfanyl)hexyl prop-2-enoate
PubChem CID176740463
Molecular FormulaC19H36O2S2
Molecular Weight360.63 g/mol
Exact Mass360.22
IUPAC Name6-(decyldisulfanyl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCSSCCCCCCCCCC
InChIInChI=1S/C19H36O2S2/c1-3-5-6-7-8-9-11-14-17-22-23-18-15-12-10-13-16-21-19(20)4-2/h4H,2-3,5-18H2,1H3
InChIKeyIIAUARSIRRYNDZ-UHFFFAOYSA-N
XLogP6.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, hexadecyl ester
CID 83410
Tetradecyl acrylate
CID 88984
Stearyl acrylate
CID 62552
Docosyl acrylate
CID 87565
Eicosyl acrylate
CID 162078
Pentadecyl 2-propenoate
CID 543579
Tetracosyl acrylate
CID 3016548
10-[10-(2-Methylprop-2-enoyloxy)decyldisulfanyl]decyl 2-methylprop-2-enoate
CID 19911152
Heptadecyl acrylate
CID 119935
Henicosyl acrylate
CID 3016446
Hexacosyl acrylate
CID 3023748
Octacosyl acrylate
CID 3023749

Frequently Asked Questions

What is the IUPAC name of 6-(decyldisulfanyl)hexyl prop-2-enoate?
The IUPAC name of 6-(decyldisulfanyl)hexyl prop-2-enoate (CID 176740463) is 6-(decyldisulfanyl)hexyl prop-2-enoate.
What is the SMILES notation for 6-(decyldisulfanyl)hexyl prop-2-enoate?
The canonical SMILES for 6-(decyldisulfanyl)hexyl prop-2-enoate is C=CC(=O)OCCCCCCSSCCCCCCCCCC.
What is the InChIKey of 6-(decyldisulfanyl)hexyl prop-2-enoate?
The InChIKey is IIAUARSIRRYNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2S2/c1-3-5-6-7-8-9-11-14-17-22-23-18-15-12-10-13-16-21-19(20)4-2/h4H,2-3,5-18H2,1H3.
What are the key properties of 6-(decyldisulfanyl)hexyl prop-2-enoate?
6-(decyldisulfanyl)hexyl prop-2-enoate has a molecular weight of 360.63 g/mol, XLogP of 6.80, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(decyldisulfanyl)hexyl prop-2-enoate is sourced from PubChem (CID 176740463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).