ethane-1,1-diol;hexanedioic acid

C8H16O6 — CID 160553867

IUPACethane-1,1-diol;hexanedioic acid
SMILESCC(O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C2H6O2/c7-5(8)3-1-2-4-6(9)10;1-2(3)4/h1-4H2,(H,7,8)(H,9,10);2-4H,1H3
InChIKeyQYKQFIXDZBDELX-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.03
Rot. Bonds5

About ethane-1,1-diol;hexanedioic acid

ethane-1,1-diol;hexanedioic acid (PubChem CID 160553867) has the molecular formula C8H16O6 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethane-1,1-diol;hexanedioic acid.

Molecular Properties

Compound Nameethane-1,1-diol;hexanedioic acid
PubChem CID160553867
Molecular FormulaC8H16O6
Molecular Weight208.21 g/mol
Exact Mass208.09
IUPAC Nameethane-1,1-diol;hexanedioic acid
SMILESCC(O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C6H10O4.C2H6O2/c7-5(8)3-1-2-4-6(9)10;1-2(3)4/h1-4H2,(H,7,8)(H,9,10);2-4H,1H3
InChIKeyQYKQFIXDZBDELX-UHFFFAOYSA-N
XLogP0.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
hexanedioic acid;hexane-2,5-diol
CID 160536258
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
20-hydroxyhenicosanoic acid
CID 19591814
heptanedioic acid;1-(methylamino)ethanol
CID 174510422
1-[bis(1-hydroxyethyl)amino]ethanol;decanedioic acid
CID 87904285
19-hydroxyicosanoic acid
CID 14535566
methanol;tridecanedioic acid
CID 175511493
hexanedioic acid;propan-2-one
CID 158520683
hexanoic acid;3-methylbutan-2-ol
CID 87099302
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387
butane-2,3-diol;octanoic acid
CID 174697206

Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;hexanedioic acid?
The IUPAC name of ethane-1,1-diol;hexanedioic acid (CID 160553867) is ethane-1,1-diol;hexanedioic acid.
What is the SMILES notation for ethane-1,1-diol;hexanedioic acid?
The canonical SMILES for ethane-1,1-diol;hexanedioic acid is CC(O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of ethane-1,1-diol;hexanedioic acid?
The InChIKey is QYKQFIXDZBDELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C2H6O2/c7-5(8)3-1-2-4-6(9)10;1-2(3)4/h1-4H2,(H,7,8)(H,9,10);2-4H,1H3.
What are the key properties of ethane-1,1-diol;hexanedioic acid?
ethane-1,1-diol;hexanedioic acid has a molecular weight of 208.21 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;hexanedioic acid is sourced from PubChem (CID 160553867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).