(3S)-2-methylheptane-2,3,6-triol

C8H18O3 — CID 102349407

IUPAC(3S)-2-methylheptane-2,3,6-triol
SMILESCC(O)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C8H18O3/c1-6(9)4-5-7(10)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeySCZRZZVIOOZRAF-MLWJPKLSSA-N
MW162.23 g/mol
LogP0.28
Rot. Bonds4

About (3S)-2-methylheptane-2,3,6-triol

(3S)-2-methylheptane-2,3,6-triol (PubChem CID 102349407) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is (3S)-2-methylheptane-2,3,6-triol.

Molecular Properties

Compound Name(3S)-2-methylheptane-2,3,6-triol
PubChem CID102349407
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name(3S)-2-methylheptane-2,3,6-triol
SMILESCC(O)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C8H18O3/c1-6(9)4-5-7(10)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3/t6?,7-/m0/s1
InChIKeySCZRZZVIOOZRAF-MLWJPKLSSA-N
XLogP0.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R,7R,10R,11R,14R,15R,18R,19R,22R)-2,6,10,15,19,23-hexamethyltetracosane-2,3,6,7,10,11,14,15,18,19,22,23-dodecol
CID 134974140
pentadecane-2,5,8,11,14-pentol
CID 175190041
ethane;hexane-2,5-diol
CID 143963822
2-methyldodecane-2,3-diol
CID 90439854
13-methyltetradecane-1,12,13-triol
CID 90439785
2-methylheptadecane-2,3-diol
CID 90439823
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928
16-methylheptadecane-1,15,16-triol
CID 90439756
(6,7-dihydroxy-3,7-dimethyloctyl) acetate
CID 14733968
2-methylbutan-2-ol;pentan-2-ol
CID 157230462
ethane;5-methylhexan-2-ol
CID 144624886
2,3-dimethylpentane-2,4-diol
CID 12896299

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methylheptane-2,3,6-triol?
The IUPAC name of (3S)-2-methylheptane-2,3,6-triol (CID 102349407) is (3S)-2-methylheptane-2,3,6-triol.
What is the SMILES notation for (3S)-2-methylheptane-2,3,6-triol?
The canonical SMILES for (3S)-2-methylheptane-2,3,6-triol is CC(O)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (3S)-2-methylheptane-2,3,6-triol?
The InChIKey is SCZRZZVIOOZRAF-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H18O3/c1-6(9)4-5-7(10)8(2,3)11/h6-7,9-11H,4-5H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of (3S)-2-methylheptane-2,3,6-triol?
(3S)-2-methylheptane-2,3,6-triol has a molecular weight of 162.23 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methylheptane-2,3,6-triol is sourced from PubChem (CID 102349407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).