ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid

C14H28O7 — CID 87123027

IUPACethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
SMILESC=C.O=C(O)CCCCC(=O)OCCCCO.OCCO
InChIInChI=1S/C10H18O5.C2H6O2.C2H4/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13;3-1-2-4;1-2/h11H,1-8H2,(H,12,13);3-4H,1-2H2;1-2H2
InChIKeyMYYFBRWPADIXIG-UHFFFAOYSA-N
MW308.37 g/mol
LogP0.72
Rot. Bonds10

About ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid

ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid (PubChem CID 87123027) has the molecular formula C14H28O7 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
PubChem CID87123027
Molecular FormulaC14H28O7
Molecular Weight308.37 g/mol
Exact Mass308.18
IUPAC Nameethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
SMILESC=C.O=C(O)CCCCC(=O)OCCCCO.OCCO
InChIInChI=1S/C10H18O5.C2H6O2.C2H4/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13;3-1-2-4;1-2/h11H,1-8H2,(H,12,13);3-4H,1-2H2;1-2H2
InChIKeyMYYFBRWPADIXIG-UHFFFAOYSA-N
XLogP0.72
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
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
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
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
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid?
The IUPAC name of ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid (CID 87123027) is ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid.
What is the SMILES notation for ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid?
The canonical SMILES for ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid is C=C.O=C(O)CCCCC(=O)OCCCCO.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid?
The InChIKey is MYYFBRWPADIXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5.C2H6O2.C2H4/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13;3-1-2-4;1-2/h11H,1-8H2,(H,12,13);3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid?
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid has a molecular weight of 308.37 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid is sourced from PubChem (CID 87123027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).