(3R,5S)-2-methylheptane-3,5-diol

C8H18O2 — CID 134975800

IUPAC(3R,5S)-2-methylheptane-3,5-diol
SMILESCC[C@H](O)C[C@@H](O)C(C)C
InChIInChI=1S/C8H18O2/c1-4-7(9)5-8(10)6(2)3/h6-10H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyAUGLSFONVIKZLA-JGVFFNPUSA-N
MW146.23 g/mol
LogP1.16
Rot. Bonds4

About (3R,5S)-2-methylheptane-3,5-diol

(3R,5S)-2-methylheptane-3,5-diol (PubChem CID 134975800) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (3R,5S)-2-methylheptane-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-2-methylheptane-3,5-diol
PubChem CID134975800
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(3R,5S)-2-methylheptane-3,5-diol
SMILESCC[C@H](O)C[C@@H](O)C(C)C
InChIInChI=1S/C8H18O2/c1-4-7(9)5-8(10)6(2)3/h6-10H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyAUGLSFONVIKZLA-JGVFFNPUSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5R)-heptane-3,5-diol
CID 12641368
(3R,5R)-2,7-dimethyloctane-3,5-diol
CID 14895751
pentakis(2,4-dimethylpentan-3-ol);methane;(3R)-5-methylhexan-3-ol;(3S)-5-methylhexan-3-ol;5-methylhexan-3-ol;2-methylpentan-3-ol;(3R)-2-methylpentan-3-ol;(3S)-2-methylpentan-3-ol
CID 158783956
(3R,5S)-5-amino-6-methylheptan-3-ol
CID 53487701
(3S,5S)-2-methylundecane-3,5-diol
CID 14784007
carbanide;hexane-2,4-diol;yttrium
CID 59749638
(3R,5S)-5-sulfanylhexan-3-ol
CID 101345541
pentan-3-ol
CID 11428
(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
magnesium;2-methylpentan-3-ol;dichloride
CID 175030591
9-amino-2-methyldodecane-3,5,7-triol
CID 89065903
butane-1,2,3-triol;hexane-1,2,4-triol
CID 87997487

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-methylheptane-3,5-diol?
The IUPAC name of (3R,5S)-2-methylheptane-3,5-diol (CID 134975800) is (3R,5S)-2-methylheptane-3,5-diol.
What is the SMILES notation for (3R,5S)-2-methylheptane-3,5-diol?
The canonical SMILES for (3R,5S)-2-methylheptane-3,5-diol is CC[C@H](O)C[C@@H](O)C(C)C.
What is the InChIKey of (3R,5S)-2-methylheptane-3,5-diol?
The InChIKey is AUGLSFONVIKZLA-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-7(9)5-8(10)6(2)3/h6-10H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (3R,5S)-2-methylheptane-3,5-diol?
(3R,5S)-2-methylheptane-3,5-diol has a molecular weight of 146.23 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-methylheptane-3,5-diol is sourced from PubChem (CID 134975800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).