hexane-2,5-diol

C6H14O2 — CID 18049

IUPAChexane-2,5-diol
SMILESCC(O)CCC(C)O
InChIInChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
InChIKeyOHMBHFSEKCCCBW-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.53
Rot. Bonds3

About hexane-2,5-diol

hexane-2,5-diol (PubChem CID 18049) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is hexane-2,5-diol.

Molecular Properties

Compound Namehexane-2,5-diol
PubChem CID18049
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Namehexane-2,5-diol
SMILESCC(O)CCC(C)O
InChIInChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
InChIKeyOHMBHFSEKCCCBW-UHFFFAOYSA-N
XLogP0.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of hexane-2,5-diol?
The IUPAC name of hexane-2,5-diol (CID 18049) is hexane-2,5-diol.
What is the SMILES notation for hexane-2,5-diol?
The canonical SMILES for hexane-2,5-diol is CC(O)CCC(C)O.
What is the InChIKey of hexane-2,5-diol?
The InChIKey is OHMBHFSEKCCCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3.
What are the key properties of hexane-2,5-diol?
hexane-2,5-diol has a molecular weight of 118.18 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,5-diol is sourced from PubChem (CID 18049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).