bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid

C30H54O16 — CID 174534613

IUPACbis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
SMILESO=C(CCC(=O)OCCCCO)OCCCCO.O=C(CCC(=O)OCCCCO)OCCCCO.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C12H22O6.C6H10O4/c2*13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14;7-5(8)3-1-2-4-6(9)10/h2*13-14H,1-10H2;1-4H2,(H,7,8)(H,9,10)
InChIKeySDKDXSTWOKVGOO-UHFFFAOYSA-N
MW670.75 g/mol
LogP1.51
Rot. Bonds27

About bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid

bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid (PubChem CID 174534613) has the molecular formula C30H54O16 and a molecular weight of 670.75 g/mol. Its IUPAC name is bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid.

Molecular Properties

Compound Namebis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
PubChem CID174534613
Molecular FormulaC30H54O16
Molecular Weight670.75 g/mol
Exact Mass670.34
IUPAC Namebis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
SMILESO=C(CCC(=O)OCCCCO)OCCCCO.O=C(CCC(=O)OCCCCO)OCCCCO.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C12H22O6.C6H10O4/c2*13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14;7-5(8)3-1-2-4-6(9)10/h2*13-14H,1-10H2;1-4H2,(H,7,8)(H,9,10)
InChIKeySDKDXSTWOKVGOO-UHFFFAOYSA-N
XLogP1.51
TPSA260.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
10-(14-hydroxytetradecoxy)-10-oxodecanoic acid;hydrate
CID 155272403
ethane-1,2-diol;ethene;6-(4-hydroxybutoxy)-6-oxohexanoic acid
CID 87123027
5-(22-hydroxydocosoxy)-5-oxopentanoic acid
CID 102355782
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174659334
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
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

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid?
The IUPAC name of bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid (CID 174534613) is bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid.
What is the SMILES notation for bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid?
The canonical SMILES for bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid is O=C(CCC(=O)OCCCCO)OCCCCO.O=C(CCC(=O)OCCCCO)OCCCCO.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid?
The InChIKey is SDKDXSTWOKVGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22O6.C6H10O4/c2*13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14;7-5(8)3-1-2-4-6(9)10/h2*13-14H,1-10H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid?
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid has a molecular weight of 670.75 g/mol, XLogP of 1.51, 27 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid is sourced from PubChem (CID 174534613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).