6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol

C18H32O10 — CID 87078345

IUPAC6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
SMILESO=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O.OCCO
InChIInChI=1S/C16H26O8.C2H6O2/c17-13(18)7-1-3-9-15(21)23-11-5-6-12-24-16(22)10-4-2-8-14(19)20;3-1-2-4/h1-12H2,(H,17,18)(H,19,20);3-4H,1-2H2
InChIKeyOAVSSKFVLYKVFM-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.11
Rot. Bonds16

About 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol

6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol (PubChem CID 87078345) has the molecular formula C18H32O10 and a molecular weight of 408.44 g/mol. Its IUPAC name is 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol.

Molecular Properties

Compound Name6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
PubChem CID87078345
Molecular FormulaC18H32O10
Molecular Weight408.44 g/mol
Exact Mass408.20
IUPAC Name6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
SMILESO=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O.OCCO
InChIInChI=1S/C16H26O8.C2H6O2/c17-13(18)7-1-3-9-15(21)23-11-5-6-12-24-16(22)10-4-2-8-14(19)20;3-1-2-4/h1-12H2,(H,17,18)(H,19,20);3-4H,1-2H2
InChIKeyOAVSSKFVLYKVFM-UHFFFAOYSA-N
XLogP1.11
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
18-(9-carboxynonanoyloxy)octadecanoic acid
CID 87097649
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol?
The IUPAC name of 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol (CID 87078345) is 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol.
What is the SMILES notation for 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol?
The canonical SMILES for 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol is O=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O.OCCO.
What is the InChIKey of 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol?
The InChIKey is OAVSSKFVLYKVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8.C2H6O2/c17-13(18)7-1-3-9-15(21)23-11-5-6-12-24-16(22)10-4-2-8-14(19)20;3-1-2-4/h1-12H2,(H,17,18)(H,19,20);3-4H,1-2H2.
What are the key properties of 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol?
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol has a molecular weight of 408.44 g/mol, XLogP of 1.11, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol is sourced from PubChem (CID 87078345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).