butane-1,4-diol;butane-2,2-diol;hexanedioic acid

C14H30O8 — CID 174676821

IUPACbutane-1,4-diol;butane-2,2-diol;hexanedioic acid
SMILESCCC(C)(O)O.O=C(O)CCCCC(=O)O.OCCCCO
InChIInChI=1S/C6H10O4.2C4H10O2/c7-5(8)3-1-2-4-6(9)10;1-3-4(2,5)6;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);5-6H,3H2,1-2H3;5-6H,1-4H2
InChIKeyFZUPSOUXCMRQNZ-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.56
Rot. Bonds9

About butane-1,4-diol;butane-2,2-diol;hexanedioic acid

butane-1,4-diol;butane-2,2-diol;hexanedioic acid (PubChem CID 174676821) has the molecular formula C14H30O8 and a molecular weight of 326.39 g/mol. Its IUPAC name is butane-1,4-diol;butane-2,2-diol;hexanedioic acid.

Molecular Properties

Compound Namebutane-1,4-diol;butane-2,2-diol;hexanedioic acid
PubChem CID174676821
Molecular FormulaC14H30O8
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Namebutane-1,4-diol;butane-2,2-diol;hexanedioic acid
SMILESCCC(C)(O)O.O=C(O)CCCCC(=O)O.OCCCCO
InChIInChI=1S/C6H10O4.2C4H10O2/c7-5(8)3-1-2-4-6(9)10;1-3-4(2,5)6;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);5-6H,3H2,1-2H3;5-6H,1-4H2
InChIKeyFZUPSOUXCMRQNZ-UHFFFAOYSA-N
XLogP0.56
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-hydroxypentanoic acid
CID 25945
ethane;6-hydroxyhexanoic acid
CID 87459132
38-hydroxyoctatriacontanoic acid
CID 18981443
10-hydroxydecanoic acid
CID 138734563
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;butane-2,2-diol;hexanedioic acid?
The IUPAC name of butane-1,4-diol;butane-2,2-diol;hexanedioic acid (CID 174676821) is butane-1,4-diol;butane-2,2-diol;hexanedioic acid.
What is the SMILES notation for butane-1,4-diol;butane-2,2-diol;hexanedioic acid?
The canonical SMILES for butane-1,4-diol;butane-2,2-diol;hexanedioic acid is CCC(C)(O)O.O=C(O)CCCCC(=O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;butane-2,2-diol;hexanedioic acid?
The InChIKey is FZUPSOUXCMRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.2C4H10O2/c7-5(8)3-1-2-4-6(9)10;1-3-4(2,5)6;5-3-1-2-4-6/h1-4H2,(H,7,8)(H,9,10);5-6H,3H2,1-2H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;butane-2,2-diol;hexanedioic acid?
butane-1,4-diol;butane-2,2-diol;hexanedioic acid has a molecular weight of 326.39 g/mol, XLogP of 0.56, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;butane-2,2-diol;hexanedioic acid is sourced from PubChem (CID 174676821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).