2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid

C39H72O8S — CID 168916753

IUPAC2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CSCC(=O)O
InChIInChI=1S/C39H72O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-31-35(47-39(44)34-48-33-36(40)41)32-46-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)
InChIKeyGDABVCZORLKSNE-UHFFFAOYSA-N
MW701.06 g/mol
LogP10.77
Rot. Bonds37

About 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid

2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid (PubChem CID 168916753) has the molecular formula C39H72O8S and a molecular weight of 701.06 g/mol. Its IUPAC name is 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid
PubChem CID168916753
Molecular FormulaC39H72O8S
Molecular Weight701.06 g/mol
Exact Mass700.49
IUPAC Name2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CSCC(=O)O
InChIInChI=1S/C39H72O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-31-35(47-39(44)34-48-33-36(40)41)32-46-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)
InChIKeyGDABVCZORLKSNE-UHFFFAOYSA-N
XLogP10.77
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-octanoyloxy-2-(2-tetradecylsulfanylacetyl)oxypropyl] octanoate
CID 10371612
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid (CID 168916753) is 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is GDABVCZORLKSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-31-35(47-39(44)34-48-33-36(40)41)32-46-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41).
What are the key properties of 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid?
2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 701.06 g/mol, XLogP of 10.77, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 168916753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).