(2S,5S)-hexane-2,5-diol

C6H14O2 — CID 6950288

IUPAC(2S,5S)-hexane-2,5-diol
SMILESC[C@H](O)CC[C@H](C)O
InChIInChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyOHMBHFSEKCCCBW-WDSKDSINSA-N
MW118.18 g/mol
LogP0.53
Rot. Bonds3

About (2S,5S)-hexane-2,5-diol

(2S,5S)-hexane-2,5-diol (PubChem CID 6950288) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is (2S,5S)-hexane-2,5-diol.

Molecular Properties

Compound Name(2S,5S)-hexane-2,5-diol
PubChem CID6950288
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Name(2S,5S)-hexane-2,5-diol
SMILESC[C@H](O)CC[C@H](C)O
InChIInChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyOHMBHFSEKCCCBW-WDSKDSINSA-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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Related Compounds

2-Hexanol
CID 12297
3-Heptanol
CID 11520
3-Hexanol
CID 12178
1,2-Pentanediol
CID 93000
2,4-Pentanediol
CID 12262
2,5-Hexanediol
CID 18049
1,2-Hexanediol
CID 94335
1,5-Hexanediol
CID 79126
1,3-Pentanediol
CID 151085
1,3-Hexanediol
CID 210704
2,5-Hexanediol, (2R,5R)-
CID 2733360
2,4-Hexanediol
CID 140595

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-hexane-2,5-diol?
The IUPAC name of (2S,5S)-hexane-2,5-diol (CID 6950288) is (2S,5S)-hexane-2,5-diol.
What is the SMILES notation for (2S,5S)-hexane-2,5-diol?
The canonical SMILES for (2S,5S)-hexane-2,5-diol is C[C@H](O)CC[C@H](C)O.
What is the InChIKey of (2S,5S)-hexane-2,5-diol?
The InChIKey is OHMBHFSEKCCCBW-WDSKDSINSA-N. The full InChI is InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of (2S,5S)-hexane-2,5-diol?
(2S,5S)-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 (2S,5S)-hexane-2,5-diol is sourced from PubChem (CID 6950288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).