ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol

C14H30O8 — CID 174881937

IUPACethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
SMILESO=C(O)CCCCC(=O)O.OCCCCCCO.OCCO
InChIInChI=1S/C6H10O4.C6H14O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;3-4H,1-2H2
InChIKeyZAMRKNALXQYDRC-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.22
Rot. Bonds11

About ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol

ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol (PubChem CID 174881937) has the molecular formula C14H30O8 and a molecular weight of 326.39 g/mol. Its IUPAC name is ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol.

Molecular Properties

Compound Nameethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
PubChem CID174881937
Molecular FormulaC14H30O8
Molecular Weight326.39 g/mol
Exact Mass326.19
IUPAC Nameethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
SMILESO=C(O)CCCCC(=O)O.OCCCCCCO.OCCO
InChIInChI=1S/C6H10O4.C6H14O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;3-4H,1-2H2
InChIKeyZAMRKNALXQYDRC-UHFFFAOYSA-N
XLogP0.22
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;heptanedioic acid
CID 130422873
5-hydroxypentanoic acid
CID 25945
ethane;6-hydroxyhexanoic acid
CID 87459132
15-hydroxy-6-oxopentadecanoic acid
CID 154126593

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol?
The IUPAC name of ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol (CID 174881937) is ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol.
What is the SMILES notation for ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol?
The canonical SMILES for ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol is O=C(O)CCCCC(=O)O.OCCCCCCO.OCCO.
What is the InChIKey of ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol?
The InChIKey is ZAMRKNALXQYDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H14O2.C2H6O2/c7-5(8)3-1-2-4-6(9)10;7-5-3-1-2-4-6-8;3-1-2-4/h1-4H2,(H,7,8)(H,9,10);7-8H,1-6H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol?
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol has a molecular weight of 326.39 g/mol, XLogP of 0.22, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol is sourced from PubChem (CID 174881937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).