4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid

C19H26O13 — CID 59391982

IUPAC4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid
SMILESCCC(=O)OC(C)C(=O)OCC(=O)OCCOCC(=O)OC(C)C(=O)C(=O)CCC(=O)O
InChIInChI=1S/C19H26O13/c1-4-15(23)32-12(3)19(27)30-10-16(24)29-8-7-28-9-17(25)31-11(2)18(26)13(20)5-6-14(21)22/h11-12H,4-10H2,1-3H3,(H,21,22)
InChIKeyCZTDNKVQOXUAMK-UHFFFAOYSA-N
MW462.40 g/mol
LogP-0.63
Rot. Bonds16

About 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid

4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid (PubChem CID 59391982) has the molecular formula C19H26O13 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid.

Molecular Properties

Compound Name4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid
PubChem CID59391982
Molecular FormulaC19H26O13
Molecular Weight462.40 g/mol
Exact Mass462.14
IUPAC Name4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid
SMILESCCC(=O)OC(C)C(=O)OCC(=O)OCCOCC(=O)OC(C)C(=O)C(=O)CCC(=O)O
InChIInChI=1S/C19H26O13/c1-4-15(23)32-12(3)19(27)30-10-16(24)29-8-7-28-9-17(25)31-11(2)18(26)13(20)5-6-14(21)22/h11-12H,4-10H2,1-3H3,(H,21,22)
InChIKeyCZTDNKVQOXUAMK-UHFFFAOYSA-N
XLogP-0.63
TPSA185.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-propanoyloxyethoxy)acetic acid
CID 171607283
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
5-O-[1-[2-(2-hydroxyethoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 1-O-(2-hydroxyethyl) pentanedioate
CID 58807583
4-oxo-4-[2-[2-(4-oxopentanoyloxy)ethoxy]ethoxy]butanoic acid;2-(2-propanoyloxyethoxy)ethyl propanoate
CID 160907308
4-[2-[2-[2-[(2R)-butan-2-yl]oxyethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 118136972
ethane-1,2-diol;2-hydroxyacetaldehyde;2-(2-hydroxyacetyl)oxypropanoic acid;methane;2-[2-[2-(2-methoxypropanoyloxy)ethoxy]acetyl]oxypropanoic acid
CID 159451101
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid
CID 175389566
2-(3-methyl-2-oxobutoxy)ethyl 2-propoxyacetate
CID 134509528
[1-[2-(4-methyl-3-oxopent-4-enoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158277052
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid?
The IUPAC name of 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid (CID 59391982) is 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid.
What is the SMILES notation for 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid?
The canonical SMILES for 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid is CCC(=O)OC(C)C(=O)OCC(=O)OCCOCC(=O)OC(C)C(=O)C(=O)CCC(=O)O.
What is the InChIKey of 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid?
The InChIKey is CZTDNKVQOXUAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O13/c1-4-15(23)32-12(3)19(27)30-10-16(24)29-8-7-28-9-17(25)31-11(2)18(26)13(20)5-6-14(21)22/h11-12H,4-10H2,1-3H3,(H,21,22).
What are the key properties of 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid?
4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid has a molecular weight of 462.40 g/mol, XLogP of -0.63, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxo-6-[2-[2-[2-(2-propanoyloxypropanoyloxy)acetyl]oxyethoxy]acetyl]oxyheptanoic acid is sourced from PubChem (CID 59391982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).