butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)

C22H48O10 — CID 161164712

IUPACbutane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
SMILESO=C(O)CCCCC(=O)O.OCCCCCCO.OCCCCCCO.OCCCCO
InChIInChI=1S/C6H10O4.2C6H14O2.C4H10O2/c7-5(8)3-1-2-4-6(9)10;2*7-5-3-1-2-4-6-8;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);2*7-8H,1-6H2;5-6H,1-4H2
InChIKeyUQJKHAGLZYTOPY-UHFFFAOYSA-N
MW472.62 g/mol
LogP1.53
Rot. Bonds18

About butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)

butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol) (PubChem CID 161164712) has the molecular formula C22H48O10 and a molecular weight of 472.62 g/mol. Its IUPAC name is butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol).

Molecular Properties

Compound Namebutane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
PubChem CID161164712
Molecular FormulaC22H48O10
Molecular Weight472.62 g/mol
Exact Mass472.32
IUPAC Namebutane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
SMILESO=C(O)CCCCC(=O)O.OCCCCCCO.OCCCCCCO.OCCCCO
InChIInChI=1S/C6H10O4.2C6H14O2.C4H10O2/c7-5(8)3-1-2-4-6(9)10;2*7-5-3-1-2-4-6-8;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);2*7-8H,1-6H2;5-6H,1-4H2
InChIKeyUQJKHAGLZYTOPY-UHFFFAOYSA-N
XLogP1.53
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 51.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
5-hydroxypentanoic acid
CID 25945
ethane;6-hydroxyhexanoic acid
CID 87459132
15-hydroxy-6-oxopentadecanoic acid
CID 154126593
lithium;hydride;5-hydroxypentanoic acid
CID 173343870

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)?
The IUPAC name of butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol) (CID 161164712) is butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol).
What is the SMILES notation for butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)?
The canonical SMILES for butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol) is O=C(O)CCCCC(=O)O.OCCCCCCO.OCCCCCCO.OCCCCO.
What is the InChIKey of butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)?
The InChIKey is UQJKHAGLZYTOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.2C6H14O2.C4H10O2/c7-5(8)3-1-2-4-6(9)10;2*7-5-3-1-2-4-6-8;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);2*7-8H,1-6H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)?
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol) has a molecular weight of 472.62 g/mol, XLogP of 1.53, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol) is sourced from PubChem (CID 161164712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).