4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate

C16H30O8S — CID 59791310

IUPAC4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCOC(=O)C(CC(=O)OCCOCCCC)SOOO
InChIInChI=1S/C16H30O8S/c1-3-5-7-8-10-22-16(18)14(25-24-23-19)13-15(17)21-12-11-20-9-6-4-2/h14,19H,3-13H2,1-2H3
InChIKeySHJGHYOXQYTXGC-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.30
Rot. Bonds17

About 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate

4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 59791310) has the molecular formula C16H30O8S and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
PubChem CID59791310
Molecular FormulaC16H30O8S
Molecular Weight382.48 g/mol
Exact Mass382.17
IUPAC Name4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCOC(=O)C(CC(=O)OCCOCCCC)SOOO
InChIInChI=1S/C16H30O8S/c1-3-5-7-8-10-22-16(18)14(25-24-23-19)13-15(17)21-12-11-20-9-6-4-2/h14,19H,3-13H2,1-2H3
InChIKeySHJGHYOXQYTXGC-UHFFFAOYSA-N
XLogP3.30
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate with MolForge

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Related Compounds

4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
6-O-(2-butoxyethyl) 1-O-hexyl hexanedioate
CID 91692824
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
CID 22892681
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
2-(2-butoxyethoxy)ethyl hexyl carbonate
CID 87247659
bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 21028529

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate (CID 59791310) is 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate is CCCCCCOC(=O)C(CC(=O)OCCOCCCC)SOOO.
What is the InChIKey of 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is SHJGHYOXQYTXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O8S/c1-3-5-7-8-10-22-16(18)14(25-24-23-19)13-15(17)21-12-11-20-9-6-4-2/h14,19H,3-13H2,1-2H3.
What are the key properties of 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate?
4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 382.48 g/mol, XLogP of 3.30, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 59791310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).