6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate

C18H34O2S2 — CID 176740488

IUPAC6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCSSC(CCCC)CCCC
InChIInChI=1S/C18H34O2S2/c1-4-7-13-17(14-8-5-2)22-21-16-12-10-9-11-15-20-18(19)6-3/h6,17H,3-5,7-16H2,1-2H3
InChIKeyMAOGDPHZXYIXTI-UHFFFAOYSA-N
MW346.60 g/mol
LogP6.41
Rot. Bonds16

About 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate

6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate (PubChem CID 176740488) has the molecular formula C18H34O2S2 and a molecular weight of 346.60 g/mol. Its IUPAC name is 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate.

Molecular Properties

Compound Name6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate
PubChem CID176740488
Molecular FormulaC18H34O2S2
Molecular Weight346.60 g/mol
Exact Mass346.20
IUPAC Name6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCSSC(CCCC)CCCC
InChIInChI=1S/C18H34O2S2/c1-4-7-13-17(14-8-5-2)22-21-16-12-10-9-11-15-20-18(19)6-3/h6,17H,3-5,7-16H2,1-2H3
InChIKeyMAOGDPHZXYIXTI-UHFFFAOYSA-N
XLogP6.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.41
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-(nonan-5-yldisulfanyl)hexyl prop-2-enoate?
The IUPAC name of 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate (CID 176740488) is 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate.
What is the SMILES notation for 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate?
The canonical SMILES for 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate is C=CC(=O)OCCCCCCSSC(CCCC)CCCC.
What is the InChIKey of 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate?
The InChIKey is MAOGDPHZXYIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2S2/c1-4-7-13-17(14-8-5-2)22-21-16-12-10-9-11-15-20-18(19)6-3/h6,17H,3-5,7-16H2,1-2H3.
What are the key properties of 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate?
6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate has a molecular weight of 346.60 g/mol, XLogP of 6.41, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(nonan-5-yldisulfanyl)hexyl prop-2-enoate is sourced from PubChem (CID 176740488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).