4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate

C22H28O9 — CID 129012963

IUPAC4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate
SMILESCC(=O)CCC(=O)OCCCC(OC(C)=O)OC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C22H28O9/c1-16(23)10-11-19(25)28-14-6-9-22(30-17(2)24)31-21(27)13-12-20(26)29-15-18-7-4-3-5-8-18/h3-5,7-8,22H,6,9-15H2,1-2H3
InChIKeyJDSWVQAEDINDKE-UHFFFAOYSA-N
MW436.46 g/mol
LogP2.63
Rot. Bonds14

About 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate

4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate (PubChem CID 129012963) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate.

Molecular Properties

Compound Name4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate
PubChem CID129012963
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate
SMILESCC(=O)CCC(=O)OCCCC(OC(C)=O)OC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C22H28O9/c1-16(23)10-11-19(25)28-14-6-9-22(30-17(2)24)31-21(27)13-12-20(26)29-15-18-7-4-3-5-8-18/h3-5,7-8,22H,6,9-15H2,1-2H3
InChIKeyJDSWVQAEDINDKE-UHFFFAOYSA-N
XLogP2.63
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 12-oxotridecanoate
CID 21035822
4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl 4-propanoyloxybutanoate
CID 163613543
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
CID 163467781
benzyl 5-hydroxyhexanoate
CID 86132450

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate?
The IUPAC name of 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate (CID 129012963) is 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate.
What is the SMILES notation for 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate?
The canonical SMILES for 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate is CC(=O)CCC(=O)OCCCC(OC(C)=O)OC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate?
The InChIKey is JDSWVQAEDINDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O9/c1-16(23)10-11-19(25)28-14-6-9-22(30-17(2)24)31-21(27)13-12-20(26)29-15-18-7-4-3-5-8-18/h3-5,7-8,22H,6,9-15H2,1-2H3.
What are the key properties of 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate?
4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate has a molecular weight of 436.46 g/mol, XLogP of 2.63, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-acetyloxy-4-(4-oxopentanoyloxy)butyl] 1-O-benzyl butanedioate is sourced from PubChem (CID 129012963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).