5,6-dimethylheptane-1,3,4,6-tetrol

C9H20O4 — CID 91147013

IUPAC5,6-dimethylheptane-1,3,4,6-tetrol
SMILESCC(C(O)C(O)CCO)C(C)(C)O
InChIInChI=1S/C9H20O4/c1-6(9(2,3)13)8(12)7(11)4-5-10/h6-8,10-13H,4-5H2,1-3H3
InChIKeyLYVLGGMSFYTIOF-UHFFFAOYSA-N
MW192.25 g/mol
LogP-0.50
Rot. Bonds5

About 5,6-dimethylheptane-1,3,4,6-tetrol

5,6-dimethylheptane-1,3,4,6-tetrol (PubChem CID 91147013) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 5,6-dimethylheptane-1,3,4,6-tetrol.

Molecular Properties

Compound Name5,6-dimethylheptane-1,3,4,6-tetrol
PubChem CID91147013
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name5,6-dimethylheptane-1,3,4,6-tetrol
SMILESCC(C(O)C(O)CCO)C(C)(C)O
InChIInChI=1S/C9H20O4/c1-6(9(2,3)13)8(12)7(11)4-5-10/h6-8,10-13H,4-5H2,1-3H3
InChIKeyLYVLGGMSFYTIOF-UHFFFAOYSA-N
XLogP-0.50
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
CID 89370097
(3S)-3-[(1S)-1-hydroxyethyl]-4-methylpentane-1,4-diol
CID 11805076
2,3-dimethylpentane-2,4-diol
CID 12896299
3,7-dimethyloctane-1,4,7-triol
CID 122387915
octane-1,3,4,5-tetrol
CID 18506400
heptane-1,2,3,4,5,7-hexol
CID 88922638
6-methylheptane-1,3,5,6-tetrol
CID 91355197
(3R)-heptane-1,3,4,6-tetrol
CID 89087097
4-methyl-3-sulfanylpentane-1,4-diol
CID 12674045
3-amino-4-methylpentane-1,4-diol
CID 58522169
butane-1,3-diol
CID 159666523
(3R,4S)-6-(propan-2-ylamino)hexane-1,3,4,5-tetrol
CID 156749443

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylheptane-1,3,4,6-tetrol?
The IUPAC name of 5,6-dimethylheptane-1,3,4,6-tetrol (CID 91147013) is 5,6-dimethylheptane-1,3,4,6-tetrol.
What is the SMILES notation for 5,6-dimethylheptane-1,3,4,6-tetrol?
The canonical SMILES for 5,6-dimethylheptane-1,3,4,6-tetrol is CC(C(O)C(O)CCO)C(C)(C)O.
What is the InChIKey of 5,6-dimethylheptane-1,3,4,6-tetrol?
The InChIKey is LYVLGGMSFYTIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-6(9(2,3)13)8(12)7(11)4-5-10/h6-8,10-13H,4-5H2,1-3H3.
What are the key properties of 5,6-dimethylheptane-1,3,4,6-tetrol?
5,6-dimethylheptane-1,3,4,6-tetrol has a molecular weight of 192.25 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylheptane-1,3,4,6-tetrol is sourced from PubChem (CID 91147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).