6-methylheptane-2,3-diol

C8H18O2 — CID 57080591

IUPAC6-methylheptane-2,3-diol
SMILESCC(C)CCC(O)C(C)O
InChIInChI=1S/C8H18O2/c1-6(2)4-5-8(10)7(3)9/h6-10H,4-5H2,1-3H3
InChIKeyPQPFROYSMORUJM-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.16
Rot. Bonds4

About 6-methylheptane-2,3-diol

6-methylheptane-2,3-diol (PubChem CID 57080591) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 6-methylheptane-2,3-diol.

Molecular Properties

Compound Name6-methylheptane-2,3-diol
PubChem CID57080591
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name6-methylheptane-2,3-diol
SMILESCC(C)CCC(O)C(C)O
InChIInChI=1S/C8H18O2/c1-6(2)4-5-8(10)7(3)9/h6-10H,4-5H2,1-3H3
InChIKeyPQPFROYSMORUJM-UHFFFAOYSA-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

hexane-2,3-diol
CID 159913798
octane-2,3,6-triol
CID 90779093
ethane;5-methylhexan-2-ol
CID 144624886
5-(3,4-dihydroxypentoxy)pentane-2,3-diol
CID 90771075
6-methyl-2-methylsulfonylheptan-3-ol
CID 115783738
(2S,3S)-2-amino-3-hydroxy-6-methylheptanoic acid
CID 154251758
(2S,3S)-2-(dihydroxyamino)oxy-6-methylheptan-3-ol
CID 88965637
(2R,3S)-dodecane-2,3-diol
CID 163394646
2-hydroxy-4,7-dimethyloctan-3-one
CID 90857215
octane-2,3-diol;hydrochloride
CID 175007054
(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
2-(diethylamino)-7-methyloctane-3,4-diol
CID 71373825

Frequently Asked Questions

What is the IUPAC name of 6-methylheptane-2,3-diol?
The IUPAC name of 6-methylheptane-2,3-diol (CID 57080591) is 6-methylheptane-2,3-diol.
What is the SMILES notation for 6-methylheptane-2,3-diol?
The canonical SMILES for 6-methylheptane-2,3-diol is CC(C)CCC(O)C(C)O.
What is the InChIKey of 6-methylheptane-2,3-diol?
The InChIKey is PQPFROYSMORUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-6(2)4-5-8(10)7(3)9/h6-10H,4-5H2,1-3H3.
What are the key properties of 6-methylheptane-2,3-diol?
6-methylheptane-2,3-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 6-methylheptane-2,3-diol is sourced from PubChem (CID 57080591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).