5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate

C18H30O4S2 — CID 57276966

IUPAC5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCSSCCCCCOC(=O)C(=C)C
InChIInChI=1S/C18H30O4S2/c1-15(2)17(19)21-11-7-5-9-13-23-24-14-10-6-8-12-22-18(20)16(3)4/h1,3,5-14H2,2,4H3
InChIKeyYHOKQULLNVDADH-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.95
Rot. Bonds15

About 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate

5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate (PubChem CID 57276966) has the molecular formula C18H30O4S2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate
PubChem CID57276966
Molecular FormulaC18H30O4S2
Molecular Weight374.57 g/mol
Exact Mass374.16
IUPAC Name5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCSSCCCCCOC(=O)C(=C)C
InChIInChI=1S/C18H30O4S2/c1-15(2)17(19)21-11-7-5-9-13-23-24-14-10-6-8-12-22-18(20)16(3)4/h1,3,5-14H2,2,4H3
InChIKeyYHOKQULLNVDADH-UHFFFAOYSA-N
XLogP4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate (CID 57276966) is 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCSSCCCCCOC(=O)C(=C)C.
What is the InChIKey of 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate?
The InChIKey is YHOKQULLNVDADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4S2/c1-15(2)17(19)21-11-7-5-9-13-23-24-14-10-6-8-12-22-18(20)16(3)4/h1,3,5-14H2,2,4H3.
What are the key properties of 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate?
5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate has a molecular weight of 374.57 g/mol, XLogP of 4.95, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-methylprop-2-enoyloxy)pentyldisulfanyl]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 57276966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).