4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate

C26H42O17 — CID 126492818

IUPAC4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate
SMILESCC(COC(=O)OC(C)COCC(C)OC(=O)OCC(C)OC(=O)CCC(=O)OCCO)OC(=O)CCC(=O)OCCO
InChIInChI=1S/C26H42O17/c1-17(42-25(33)38-15-19(3)40-23(31)7-5-21(29)36-11-9-27)13-35-14-18(2)43-26(34)39-16-20(4)41-24(32)8-6-22(30)37-12-10-28/h17-20,27-28H,5-16H2,1-4H3
InChIKeyKIRLWZDOEAEPJD-UHFFFAOYSA-N
MW626.60 g/mol
LogP0.58
Rot. Bonds22

About 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate

4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate (PubChem CID 126492818) has the molecular formula C26H42O17 and a molecular weight of 626.60 g/mol. Its IUPAC name is 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate
PubChem CID126492818
Molecular FormulaC26H42O17
Molecular Weight626.60 g/mol
Exact Mass626.24
IUPAC Name4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate
SMILESCC(COC(=O)OC(C)COCC(C)OC(=O)OCC(C)OC(=O)CCC(=O)OCCO)OC(=O)CCC(=O)OCCO
InChIInChI=1S/C26H42O17/c1-17(42-25(33)38-15-19(3)40-23(31)7-5-21(29)36-11-9-27)13-35-14-18(2)43-26(34)39-16-20(4)41-24(32)8-6-22(30)37-12-10-28/h17-20,27-28H,5-16H2,1-4H3
InChIKeyKIRLWZDOEAEPJD-UHFFFAOYSA-N
XLogP0.58
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate with MolForge

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Related Compounds

bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
1-(2-ethylhexoxy)propan-2-yl 2-(2-hydroxyethoxy)propyl carbonate
CID 177094279
1-butan-2-yloxypropan-2-yl 2-hydroxyethyl carbonate;ethane
CID 123501648
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
5-O-[1-[2-(2-hydroxyethoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 1-O-(2-hydroxyethyl) pentanedioate
CID 58807583
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
1-(fluoromethoxycarbonyloxy)propan-2-yl fluoromethyl carbonate
CID 130266239
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
2-(2-methoxypropoxycarbonyloxy)propyl 2-methylpropyl carbonate
CID 58422700
1-(2-butoxypropoxy)propan-2-yl pentanoate
CID 174499088

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate?
The IUPAC name of 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate (CID 126492818) is 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate.
What is the SMILES notation for 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate?
The canonical SMILES for 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate is CC(COC(=O)OC(C)COCC(C)OC(=O)OCC(C)OC(=O)CCC(=O)OCCO)OC(=O)CCC(=O)OCCO.
What is the InChIKey of 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate?
The InChIKey is KIRLWZDOEAEPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O17/c1-17(42-25(33)38-15-19(3)40-23(31)7-5-21(29)36-11-9-27)13-35-14-18(2)43-26(34)39-16-20(4)41-24(32)8-6-22(30)37-12-10-28/h17-20,27-28H,5-16H2,1-4H3.
What are the key properties of 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate?
4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate has a molecular weight of 626.60 g/mol, XLogP of 0.58, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-[1-[2-[2-[4-(2-hydroxyethoxy)-4-oxobutanoyl]oxypropoxycarbonyloxy]propoxy]propan-2-yloxycarbonyloxy]propan-2-yl] 1-O-(2-hydroxyethyl) butanedioate is sourced from PubChem (CID 126492818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).