(2S,3R,4S)-2,4-dimethylhexane-1,3-diol

C8H18O2 — CID 10931577

IUPAC(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C8H18O2/c1-4-6(2)8(10)7(3)5-9/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyLHFXJWUNNQVLMQ-BIIVOSGPSA-N
MW146.23 g/mol
LogP1.02
Rot. Bonds4

About (2S,3R,4S)-2,4-dimethylhexane-1,3-diol

(2S,3R,4S)-2,4-dimethylhexane-1,3-diol (PubChem CID 10931577) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (2S,3R,4S)-2,4-dimethylhexane-1,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
PubChem CID10931577
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)CO
InChIInChI=1S/C8H18O2/c1-4-6(2)8(10)7(3)5-9/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyLHFXJWUNNQVLMQ-BIIVOSGPSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,4-dimethylhexane-1,3-diol?
The IUPAC name of (2S,3R,4S)-2,4-dimethylhexane-1,3-diol (CID 10931577) is (2S,3R,4S)-2,4-dimethylhexane-1,3-diol.
What is the SMILES notation for (2S,3R,4S)-2,4-dimethylhexane-1,3-diol?
The canonical SMILES for (2S,3R,4S)-2,4-dimethylhexane-1,3-diol is CC[C@H](C)[C@@H](O)[C@@H](C)CO.
What is the InChIKey of (2S,3R,4S)-2,4-dimethylhexane-1,3-diol?
The InChIKey is LHFXJWUNNQVLMQ-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-6(2)8(10)7(3)5-9/h6-10H,4-5H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of (2S,3R,4S)-2,4-dimethylhexane-1,3-diol?
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol has a molecular weight of 146.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,4-dimethylhexane-1,3-diol is sourced from PubChem (CID 10931577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).