diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate

C15H24O6S2 — CID 134468898

IUPACdiethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate
SMILESC#CCCCSSCOCC(CO)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O6S2/c1-4-7-8-9-22-23-12-19-11-15(10-16,13(17)20-5-2)14(18)21-6-3/h1,16H,5-12H2,2-3H3
InChIKeyXHXYQUWJGOSDMC-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.86
Rot. Bonds13

About diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate

diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate (PubChem CID 134468898) has the molecular formula C15H24O6S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate
PubChem CID134468898
Molecular FormulaC15H24O6S2
Molecular Weight364.49 g/mol
Exact Mass364.10
IUPAC Namediethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate
SMILESC#CCCCSSCOCC(CO)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H24O6S2/c1-4-7-8-9-22-23-12-19-11-15(10-16,13(17)20-5-2)14(18)21-6-3/h1,16H,5-12H2,2-3H3
InChIKeyXHXYQUWJGOSDMC-UHFFFAOYSA-N
XLogP1.86
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
CID 135248948
carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
CID 157364179
diethyl 2-(acetyloxymethoxymethyl)-2-ethylpropanedioate
CID 89007943
ethyl carbamate;pent-4-yn-1-amine
CID 159215619
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
diethyl 2-but-3-ynyl-2-[(Z)-hex-2-enyl]propanedioate
CID 101265253
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
ethyl 2-fluoro-2-propylhex-5-ynoate
CID 175404100
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate?
The IUPAC name of diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate (CID 134468898) is diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate.
What is the SMILES notation for diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate?
The canonical SMILES for diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate is C#CCCCSSCOCC(CO)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate?
The InChIKey is XHXYQUWJGOSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6S2/c1-4-7-8-9-22-23-12-19-11-15(10-16,13(17)20-5-2)14(18)21-6-3/h1,16H,5-12H2,2-3H3.
What are the key properties of diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate?
diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate has a molecular weight of 364.49 g/mol, XLogP of 1.86, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(hydroxymethyl)-2-[(pent-4-ynyldisulfanyl)methoxymethyl]propanedioate is sourced from PubChem (CID 134468898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).