(2S,4R)-4,5-dimethylhexan-2-ol

C8H18O — CID 124507308

IUPAC(2S,4R)-4,5-dimethylhexan-2-ol
SMILESCC(C)[C@H](C)C[C@H](C)O
InChIInChI=1S/C8H18O/c1-6(2)7(3)5-8(4)9/h6-9H,5H2,1-4H3/t7-,8+/m1/s1
InChIKeyKHSOOQUMPPYGAW-SFYZADRCSA-N
MW130.23 g/mol
LogP2.05
Rot. Bonds3

About (2S,4R)-4,5-dimethylhexan-2-ol

(2S,4R)-4,5-dimethylhexan-2-ol (PubChem CID 124507308) has the molecular formula C8H18O and a molecular weight of 130.23 g/mol. Its IUPAC name is (2S,4R)-4,5-dimethylhexan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4,5-dimethylhexan-2-ol
PubChem CID124507308
Molecular FormulaC8H18O
Molecular Weight130.23 g/mol
Exact Mass130.14
IUPAC Name(2S,4R)-4,5-dimethylhexan-2-ol
SMILESCC(C)[C@H](C)C[C@H](C)O
InChIInChI=1S/C8H18O/c1-6(2)7(3)5-8(4)9/h6-9H,5H2,1-4H3/t7-,8+/m1/s1
InChIKeyKHSOOQUMPPYGAW-SFYZADRCSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,4S)-4,5-dimethylhexan-2-ol
CID 124507307
(3R,5R)-2,3,5,6-tetramethylheptane
CID 102426642
tris(pentane-2,4-diol);ruthenium
CID 5231187
europium;tetrakis(pentane-2,4-diol)
CID 59946569
copper bis(pentane-2,4-diol)
CID 135036707
palladium;bis(pentane-2,4-diol)
CID 58773675
iron(2+);bis(pentane-2,4-diol)
CID 161218003
2,4,6-trimethylnonane-1,3,5,8-tetrol
CID 121009985
lanthanum;tris(pentane-2,4-diol);dihydrate
CID 5245936
carbanide;bis(pentane-2,4-diol);titanium(2+)
CID 58114426
CID 6395570
CID 6395570
(2S,5R)-3-propan-2-ylhexane-2,5-diol
CID 118216502

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4,5-dimethylhexan-2-ol?
The IUPAC name of (2S,4R)-4,5-dimethylhexan-2-ol (CID 124507308) is (2S,4R)-4,5-dimethylhexan-2-ol.
What is the SMILES notation for (2S,4R)-4,5-dimethylhexan-2-ol?
The canonical SMILES for (2S,4R)-4,5-dimethylhexan-2-ol is CC(C)[C@H](C)C[C@H](C)O.
What is the InChIKey of (2S,4R)-4,5-dimethylhexan-2-ol?
The InChIKey is KHSOOQUMPPYGAW-SFYZADRCSA-N. The full InChI is InChI=1S/C8H18O/c1-6(2)7(3)5-8(4)9/h6-9H,5H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4,5-dimethylhexan-2-ol?
(2S,4R)-4,5-dimethylhexan-2-ol has a molecular weight of 130.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4,5-dimethylhexan-2-ol is sourced from PubChem (CID 124507308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).