(2S,5R)-3-propan-2-ylhexane-2,5-diol

C9H20O2 — CID 118216502

IUPAC(2S,5R)-3-propan-2-ylhexane-2,5-diol
SMILESCC(C)C(C[C@@H](C)O)[C@H](C)O
InChIInChI=1S/C9H20O2/c1-6(2)9(8(4)11)5-7(3)10/h6-11H,5H2,1-4H3/t7-,8+,9?/m1/s1
InChIKeyASGOEYDWMLHDHG-WGTSGOJVSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds4

About (2S,5R)-3-propan-2-ylhexane-2,5-diol

(2S,5R)-3-propan-2-ylhexane-2,5-diol (PubChem CID 118216502) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is (2S,5R)-3-propan-2-ylhexane-2,5-diol.

Molecular Properties

Compound Name(2S,5R)-3-propan-2-ylhexane-2,5-diol
PubChem CID118216502
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name(2S,5R)-3-propan-2-ylhexane-2,5-diol
SMILESCC(C)C(C[C@@H](C)O)[C@H](C)O
InChIInChI=1S/C9H20O2/c1-6(2)9(8(4)11)5-7(3)10/h6-11H,5H2,1-4H3/t7-,8+,9?/m1/s1
InChIKeyASGOEYDWMLHDHG-WGTSGOJVSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-4-propan-2-ylhexane-2,5-diol
CID 79423648
tris(pentane-2,4-diol);ruthenium
CID 5231187
copper bis(pentane-2,4-diol)
CID 135036707
europium;tetrakis(pentane-2,4-diol)
CID 59946569
palladium;bis(pentane-2,4-diol)
CID 58773675
iron(2+);bis(pentane-2,4-diol)
CID 161218003
(2S,4R)-4,5-dimethylhexan-2-ol
CID 124507308
(2R,4S)-4,5-dimethylhexan-2-ol
CID 124507307
lanthanum;tris(pentane-2,4-diol);dihydrate
CID 5245936
carbanide;bis(pentane-2,4-diol);titanium(2+)
CID 58114426
CID 6395570
CID 6395570
(2S,3R)-3-propan-2-ylhex-5-en-2-ol
CID 59911359

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-propan-2-ylhexane-2,5-diol?
The IUPAC name of (2S,5R)-3-propan-2-ylhexane-2,5-diol (CID 118216502) is (2S,5R)-3-propan-2-ylhexane-2,5-diol.
What is the SMILES notation for (2S,5R)-3-propan-2-ylhexane-2,5-diol?
The canonical SMILES for (2S,5R)-3-propan-2-ylhexane-2,5-diol is CC(C)C(C[C@@H](C)O)[C@H](C)O.
What is the InChIKey of (2S,5R)-3-propan-2-ylhexane-2,5-diol?
The InChIKey is ASGOEYDWMLHDHG-WGTSGOJVSA-N. The full InChI is InChI=1S/C9H20O2/c1-6(2)9(8(4)11)5-7(3)10/h6-11H,5H2,1-4H3/t7-,8+,9?/m1/s1.
What are the key properties of (2S,5R)-3-propan-2-ylhexane-2,5-diol?
(2S,5R)-3-propan-2-ylhexane-2,5-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-propan-2-ylhexane-2,5-diol is sourced from PubChem (CID 118216502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).