6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid

C20H30O10 — CID 87893152

IUPAC6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCCCC(=O)O
InChIInChI=1S/C20H30O10/c21-15(22)9-5-7-13-19(27)29-17(25)11-3-1-2-4-12-18(26)30-20(28)14-8-6-10-16(23)24/h1-14H2,(H,21,22)(H,23,24)
InChIKeyRKVLYZCZNIEXQP-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.76
Rot. Bonds17

About 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid

6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid (PubChem CID 87893152) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
PubChem CID87893152
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCCCC(=O)O
InChIInChI=1S/C20H30O10/c21-15(22)9-5-7-13-19(27)29-17(25)11-3-1-2-4-12-18(26)30-20(28)14-8-6-10-16(23)24/h1-14H2,(H,21,22)(H,23,24)
InChIKeyRKVLYZCZNIEXQP-UHFFFAOYSA-N
XLogP2.76
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
9-[2-(8-carboxyoctanoyloxy)-2-oxoacetyl]oxy-9-oxononanoic acid
CID 175494360
9-decanoyloxy-9-oxononanoic acid
CID 170637743
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-(2-aminoacetyl)oxy-9-oxononanoic acid
CID 174767814
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857

Frequently Asked Questions

What is the IUPAC name of 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid?
The IUPAC name of 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid (CID 87893152) is 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid?
The canonical SMILES for 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid is O=C(O)CCCCC(=O)OC(=O)CCCCCCC(=O)OC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid?
The InChIKey is RKVLYZCZNIEXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10/c21-15(22)9-5-7-13-19(27)29-17(25)11-3-1-2-4-12-18(26)30-20(28)14-8-6-10-16(23)24/h1-14H2,(H,21,22)(H,23,24).
What are the key properties of 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid?
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid has a molecular weight of 430.45 g/mol, XLogP of 2.76, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid is sourced from PubChem (CID 87893152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).