4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate

C49H91NO8S — CID 169169913

IUPAC4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate
SMILESCCCCCCCCCC1(CCCCCC)OCC(CCCCOC(=O)CN(C=S)CC(=O)OCCCCC2COC(CCCCCC)(CCCCCCCCC)O2)O1
InChIInChI=1S/C49H91NO8S/c1-5-9-13-17-19-21-27-35-48(33-25-15-11-7-3)55-41-44(57-48)31-23-29-37-53-46(51)39-50(43-59)40-47(52)54-38-30-24-32-45-42-56-49(58-45,34-26-16-12-8-4)36-28-22-20-18-14-10-6-2/h43-45H,5-42H2,1-4H3
InChIKeyDHSRESBNZUCEGW-UHFFFAOYSA-N
MW854.33 g/mol
LogP13.12
Rot. Bonds41

About 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate

4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate (PubChem CID 169169913) has the molecular formula C49H91NO8S and a molecular weight of 854.33 g/mol. Its IUPAC name is 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate.

Molecular Properties

Compound Name4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate
PubChem CID169169913
Molecular FormulaC49H91NO8S
Molecular Weight854.33 g/mol
Exact Mass853.65
IUPAC Name4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate
SMILESCCCCCCCCCC1(CCCCCC)OCC(CCCCOC(=O)CN(C=S)CC(=O)OCCCCC2COC(CCCCCC)(CCCCCCCCC)O2)O1
InChIInChI=1S/C49H91NO8S/c1-5-9-13-17-19-21-27-35-48(33-25-15-11-7-3)55-41-44(57-48)31-23-29-37-53-46(51)39-50(43-59)40-47(52)54-38-30-24-32-45-42-56-49(58-45,34-26-16-12-8-4)36-28-22-20-18-14-10-6-2/h43-45H,5-42H2,1-4H3
InChIKeyDHSRESBNZUCEGW-UHFFFAOYSA-N
XLogP13.12
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.33
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

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4-butyl-2,2-dipropyl-1,3-dioxolane
CID 54392878
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
3-butylheptyl 10-[2-[8-(3-butylheptoxy)-8-oxooctyl]-4-[2-[methyl(propan-2-yl)amino]ethyl]-1,3-dioxolan-2-yl]decanoate
CID 118403733
8-[4-[[2-(methylamino)ethylamino]methyl]-2-[8-(3-pentyloctanoyloxy)octyl]-1,3-dioxolan-2-yl]octyl 3-pentyloctanoate
CID 123649068
3-pentyloctyl 8-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[8-oxo-8-(3-pentyloctoxy)octyl]-1,3-dioxolan-2-yl]octanoate
CID 130318871
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
benzyl 3-[(4S)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]propanoate
CID 58069647
hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate
CID 90813585

Frequently Asked Questions

What is the IUPAC name of 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate?
The IUPAC name of 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate (CID 169169913) is 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate.
What is the SMILES notation for 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate?
The canonical SMILES for 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate is CCCCCCCCCC1(CCCCCC)OCC(CCCCOC(=O)CN(C=S)CC(=O)OCCCCC2COC(CCCCCC)(CCCCCCCCC)O2)O1.
What is the InChIKey of 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate?
The InChIKey is DHSRESBNZUCEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H91NO8S/c1-5-9-13-17-19-21-27-35-48(33-25-15-11-7-3)55-41-44(57-48)31-23-29-37-53-46(51)39-50(43-59)40-47(52)54-38-30-24-32-45-42-56-49(58-45,34-26-16-12-8-4)36-28-22-20-18-14-10-6-2/h43-45H,5-42H2,1-4H3.
What are the key properties of 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate?
4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate has a molecular weight of 854.33 g/mol, XLogP of 13.12, 41 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butyl 2-[[2-[4-(2-hexyl-2-nonyl-1,3-dioxolan-4-yl)butoxy]-2-oxoethyl]-methanethioylamino]acetate is sourced from PubChem (CID 169169913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).