5-methylheptane-3,4-diol

C8H18O2 — CID 21486220

IUPAC5-methylheptane-3,4-diol
SMILESCCC(C)C(O)C(O)CC
InChIInChI=1S/C8H18O2/c1-4-6(3)8(10)7(9)5-2/h6-10H,4-5H2,1-3H3
InChIKeyCKTLYOSMORMIIG-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.16
Rot. Bonds4

About 5-methylheptane-3,4-diol

5-methylheptane-3,4-diol (PubChem CID 21486220) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 5-methylheptane-3,4-diol.

Molecular Properties

Compound Name5-methylheptane-3,4-diol
PubChem CID21486220
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name5-methylheptane-3,4-diol
SMILESCCC(C)C(O)C(O)CC
InChIInChI=1S/C8H18O2/c1-4-6(3)8(10)7(9)5-2/h6-10H,4-5H2,1-3H3
InChIKeyCKTLYOSMORMIIG-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

(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468
(4R)-4-methylheptan-3-ol
CID 12799251
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429
8-methylnonane-3,4,5,6-tetrol
CID 88909679
1-amino-2,4-dimethylhexan-3-ol
CID 65190310
(2S,3R)-3-methylpentan-2-ol
CID 6993006
(3R,4R)-6-amino-4-methylhexan-3-ol
CID 96637634
5,6,6-trimethylheptane-3,4-diol
CID 139972408

Frequently Asked Questions

What is the IUPAC name of 5-methylheptane-3,4-diol?
The IUPAC name of 5-methylheptane-3,4-diol (CID 21486220) is 5-methylheptane-3,4-diol.
What is the SMILES notation for 5-methylheptane-3,4-diol?
The canonical SMILES for 5-methylheptane-3,4-diol is CCC(C)C(O)C(O)CC.
What is the InChIKey of 5-methylheptane-3,4-diol?
The InChIKey is CKTLYOSMORMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-6(3)8(10)7(9)5-2/h6-10H,4-5H2,1-3H3.
What are the key properties of 5-methylheptane-3,4-diol?
5-methylheptane-3,4-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 5-methylheptane-3,4-diol is sourced from PubChem (CID 21486220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).