(3S,4S)-2,5-dimethylhexane-3,4-diol

C8H18O2 — CID 11205838

IUPAC(3S,4S)-2,5-dimethylhexane-3,4-diol
SMILESCC(C)[C@H](O)[C@@H](O)C(C)C
InChIInChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3/t7-,8-/m0/s1
InChIKeyUEGKGPFVYRPVCC-YUMQZZPRSA-N
MW146.23 g/mol
LogP1.02
Rot. Bonds3

About (3S,4S)-2,5-dimethylhexane-3,4-diol

(3S,4S)-2,5-dimethylhexane-3,4-diol (PubChem CID 11205838) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (3S,4S)-2,5-dimethylhexane-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-2,5-dimethylhexane-3,4-diol
PubChem CID11205838
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(3S,4S)-2,5-dimethylhexane-3,4-diol
SMILESCC(C)[C@H](O)[C@@H](O)C(C)C
InChIInChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3/t7-,8-/m0/s1
InChIKeyUEGKGPFVYRPVCC-YUMQZZPRSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

2,6-Dimethyl-4-heptanol
CID 7957
2-Methyl-3-hexanol
CID 12040
2,4-Dimethylhexan-3-ol
CID 98257
3-Hexanol, 4-ethyl-
CID 140585
2,5-Dimethylhexan-3-ol
CID 89183
3-Hexanol, 5-methyl-
CID 12186
3-Methylheptan-4-ol
CID 102700
3,5-Dimethyl-4-heptanol
CID 29655
1-Pentanol, 2-(isopentyloxy)-4-methyl-
CID 111999
2,4,4-Trimethyl-2,3-pentanediol
CID 242929
2-Methylheptan-4R-ol
CID 12650794
2-Methyl-4-heptanol
CID 89517

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2,5-dimethylhexane-3,4-diol?
The IUPAC name of (3S,4S)-2,5-dimethylhexane-3,4-diol (CID 11205838) is (3S,4S)-2,5-dimethylhexane-3,4-diol.
What is the SMILES notation for (3S,4S)-2,5-dimethylhexane-3,4-diol?
The canonical SMILES for (3S,4S)-2,5-dimethylhexane-3,4-diol is CC(C)[C@H](O)[C@@H](O)C(C)C.
What is the InChIKey of (3S,4S)-2,5-dimethylhexane-3,4-diol?
The InChIKey is UEGKGPFVYRPVCC-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H18O2/c1-5(2)7(9)8(10)6(3)4/h5-10H,1-4H3/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-2,5-dimethylhexane-3,4-diol?
(3S,4S)-2,5-dimethylhexane-3,4-diol has a molecular weight of 146.23 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2,5-dimethylhexane-3,4-diol is sourced from PubChem (CID 11205838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).