hexane-1,6-diol

C6H14O2 — CID 12374

IUPAChexane-1,6-diol
SMILESOCCCCCCO
InChIInChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKeyXXMIOPMDWAUFGU-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.53
Rot. Bonds5

About hexane-1,6-diol

hexane-1,6-diol (PubChem CID 12374) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is hexane-1,6-diol.

Molecular Properties

Compound Namehexane-1,6-diol
PubChem CID12374
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Namehexane-1,6-diol
SMILESOCCCCCCO
InChIInChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKeyXXMIOPMDWAUFGU-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Hexanol
CID 8103
1,5-Pentanediol
CID 8105
1,7-Heptanediol
CID 12381
Hexanediol
CID 147023
Hexanol, 6-fluoro-
CID 9768
1,3-Hexanediol
CID 210704
(~2~H_13_)Hexan-1-ol
CID 16212921
6-Methoxyhexan-1-ol
CID 12651699
(~13~C_6_)Hexan-1-ol
CID 71308863
(3R)-hexane-1,3-diol
CID 11159317
1,4-Hexanediol
CID 10192564
1,3,6-Hexanetriol
CID 10214392

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol?
The IUPAC name of hexane-1,6-diol (CID 12374) is hexane-1,6-diol.
What is the SMILES notation for hexane-1,6-diol?
The canonical SMILES for hexane-1,6-diol is OCCCCCCO.
What is the InChIKey of hexane-1,6-diol?
The InChIKey is XXMIOPMDWAUFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2.
What are the key properties of hexane-1,6-diol?
hexane-1,6-diol has a molecular weight of 118.18 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol is sourced from PubChem (CID 12374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).