7-methyloctane-1,2,6-triol

C9H20O3 — CID 135298885

IUPAC7-methyloctane-1,2,6-triol
SMILESCC(C)C(O)CCCC(O)CO
InChIInChI=1S/C9H20O3/c1-7(2)9(12)5-3-4-8(11)6-10/h7-12H,3-6H2,1-2H3
InChIKeyDTKLAJXGTNWDKJ-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.53
Rot. Bonds6

About 7-methyloctane-1,2,6-triol

7-methyloctane-1,2,6-triol (PubChem CID 135298885) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 7-methyloctane-1,2,6-triol.

Molecular Properties

Compound Name7-methyloctane-1,2,6-triol
PubChem CID135298885
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name7-methyloctane-1,2,6-triol
SMILESCC(C)C(O)CCCC(O)CO
InChIInChI=1S/C9H20O3/c1-7(2)9(12)5-3-4-8(11)6-10/h7-12H,3-6H2,1-2H3
InChIKeyDTKLAJXGTNWDKJ-UHFFFAOYSA-N
XLogP0.53
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-24-methylpentacosane-1,2-diol
CID 162845743
7-methyloctane-1,6-diol
CID 54253773
9-methyldecane-1,8-diol
CID 107094660
dodecane-1,2,11,12-tetrol
CID 71392430
7-methylnonane-1,2-diol
CID 144577410
(2S,8R)-8-methyldecane-1,2-diol
CID 11469535
tricosane-1,2-diol
CID 42607324
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136

Frequently Asked Questions

What is the IUPAC name of 7-methyloctane-1,2,6-triol?
The IUPAC name of 7-methyloctane-1,2,6-triol (CID 135298885) is 7-methyloctane-1,2,6-triol.
What is the SMILES notation for 7-methyloctane-1,2,6-triol?
The canonical SMILES for 7-methyloctane-1,2,6-triol is CC(C)C(O)CCCC(O)CO.
What is the InChIKey of 7-methyloctane-1,2,6-triol?
The InChIKey is DTKLAJXGTNWDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-7(2)9(12)5-3-4-8(11)6-10/h7-12H,3-6H2,1-2H3.
What are the key properties of 7-methyloctane-1,2,6-triol?
7-methyloctane-1,2,6-triol has a molecular weight of 176.26 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyloctane-1,2,6-triol is sourced from PubChem (CID 135298885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).