methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium

C14H21O7RfS- — CID 59108108

IUPACmethanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium
SMILESC=C(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O[CH2-].[Rf]
InChIInChI=1S/C14H21O7S.Rf/c1-9(2)13(17)21-6-11(15)5-20-12(16)8-22-7-10(3)14(18)19-4;/h10-11,15H,1,4-8H2,2-3H3;/q-1;
InChIKeyJKCKXUWTTURQKY-UHFFFAOYSA-N
MW600.38 g/mol
LogP0.71
Rot. Bonds10

About methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium

methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium (PubChem CID 59108108) has the molecular formula C14H21O7RfS- and a molecular weight of 600.38 g/mol. Its IUPAC name is methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium.

Molecular Properties

Compound Namemethanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium
PubChem CID59108108
Molecular FormulaC14H21O7RfS-
Molecular Weight600.38 g/mol
Exact Mass600.22
IUPAC Namemethanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium
SMILESC=C(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O[CH2-].[Rf]
InChIInChI=1S/C14H21O7S.Rf/c1-9(2)13(17)21-6-11(15)5-20-12(16)8-22-7-10(3)14(18)19-4;/h10-11,15H,1,4-8H2,2-3H3;/q-1;
InChIKeyJKCKXUWTTURQKY-UHFFFAOYSA-N
XLogP0.71
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.38
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyethenyl 3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]sulfanyl-2-methylpropanoate
CID 90322710
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-tert-butylsulfanyl-2-methylpropanoate
CID 155346560
methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
CID 159199555
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylprop-2-enoate
CID 58455685

Frequently Asked Questions

What is the IUPAC name of methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium?
The IUPAC name of methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium (CID 59108108) is methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium.
What is the SMILES notation for methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium?
The canonical SMILES for methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium is C=C(C)C(=O)OCC(O)COC(=O)CSCC(C)C(=O)O[CH2-].[Rf].
What is the InChIKey of methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium?
The InChIKey is JKCKXUWTTURQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O7S.Rf/c1-9(2)13(17)21-6-11(15)5-20-12(16)8-22-7-10(3)14(18)19-4;/h10-11,15H,1,4-8H2,2-3H3;/q-1;.
What are the key properties of methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium?
methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium has a molecular weight of 600.38 g/mol, XLogP of 0.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2-methylpropanoate;rutherfordium is sourced from PubChem (CID 59108108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).