diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate

C18H34O7S — CID 18339445

IUPACdiheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)OC(=O)CC(SOOO)C(=O)OC(CC)CCCC
InChIInChI=1S/C18H34O7S/c1-5-9-11-14(7-3)22-17(19)13-16(26-25-24-21)18(20)23-15(8-4)12-10-6-2/h14-16,21H,5-13H2,1-4H3
InChIKeyFQVYSSJATHUPTK-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.84
Rot. Bonds16

About diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate

diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 18339445) has the molecular formula C18H34O7S and a molecular weight of 394.53 g/mol. Its IUPAC name is diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Namediheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate
PubChem CID18339445
Molecular FormulaC18H34O7S
Molecular Weight394.53 g/mol
Exact Mass394.20
IUPAC Namediheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCC(CC)OC(=O)CC(SOOO)C(=O)OC(CC)CCCC
InChIInChI=1S/C18H34O7S/c1-5-9-11-14(7-3)22-17(19)13-16(26-25-24-21)18(20)23-15(8-4)12-10-6-2/h14-16,21H,5-13H2,1-4H3
InChIKeyFQVYSSJATHUPTK-UHFFFAOYSA-N
XLogP4.84
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
diheptan-3-yl nonanedioate
CID 91752130
diheptan-3-yl carbonate
CID 87131933
6-O-heptan-3-yl 1-O-(2-methylpropyl) hexanedioate
CID 91713849
2-(2-decan-3-yloxy-2-oxoethyl)hexanoic acid
CID 141394473
dioctan-3-yl butanedioate
CID 22101652
1-O-(2-ethylhexyl) 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58776850
1-O-decyl 3-O-hexan-3-yl propanedioate
CID 91703486
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
4-O-(2-ethylhexyl) 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58798318
tetradecan-3-yl heptanoate
CID 146681550

Frequently Asked Questions

What is the IUPAC name of diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate (CID 18339445) is diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate is CCCCC(CC)OC(=O)CC(SOOO)C(=O)OC(CC)CCCC.
What is the InChIKey of diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is FQVYSSJATHUPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O7S/c1-5-9-11-14(7-3)22-17(19)13-16(26-25-24-21)18(20)23-15(8-4)12-10-6-2/h14-16,21H,5-13H2,1-4H3.
What are the key properties of diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate?
diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 394.53 g/mol, XLogP of 4.84, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diheptan-3-yl 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 18339445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).