2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate

C18H26O8S2 — CID 155426077

IUPAC2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSSCCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C18H26O8S2/c1-13(2)17(21)25-9-7-23-15(19)5-11-27-28-12-6-16(20)24-8-10-26-18(22)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyRHQVLPPKKURKHY-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.47
Rot. Bonds15

About 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 155426077) has the molecular formula C18H26O8S2 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID155426077
Molecular FormulaC18H26O8S2
Molecular Weight434.53 g/mol
Exact Mass434.11
IUPAC Name2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCSSCCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C18H26O8S2/c1-13(2)17(21)25-9-7-23-15(19)5-11-27-28-12-6-16(20)24-8-10-26-18(22)14(3)4/h1,3,5-12H2,2,4H3
InChIKeyRHQVLPPKKURKHY-UHFFFAOYSA-N
XLogP2.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(3-ethoxy-3-oxopropyl)disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 102193315
2-[3-[3-[2-(2-iodoprop-2-enoyloxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2-methylprop-2-enoate
CID 89150663
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
[2-[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58663419
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate (CID 155426077) is 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCSSCCC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is RHQVLPPKKURKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8S2/c1-13(2)17(21)25-9-7-23-15(19)5-11-27-28-12-6-16(20)24-8-10-26-18(22)14(3)4/h1,3,5-12H2,2,4H3.
What are the key properties of 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 2.47, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155426077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).