4-methoxy-3,3,5-trimethylhexane-1,2-diol

C10H22O3 — CID 123487939

IUPAC4-methoxy-3,3,5-trimethylhexane-1,2-diol
SMILESCOC(C(C)C)C(C)(C)C(O)CO
InChIInChI=1S/C10H22O3/c1-7(2)9(13-5)10(3,4)8(12)6-11/h7-9,11-12H,6H2,1-5H3
InChIKeyMWHYCRBTFKRZPK-UHFFFAOYSA-N
MW190.28 g/mol
LogP1.04
Rot. Bonds5

About 4-methoxy-3,3,5-trimethylhexane-1,2-diol

4-methoxy-3,3,5-trimethylhexane-1,2-diol (PubChem CID 123487939) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is 4-methoxy-3,3,5-trimethylhexane-1,2-diol.

Molecular Properties

Compound Name4-methoxy-3,3,5-trimethylhexane-1,2-diol
PubChem CID123487939
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name4-methoxy-3,3,5-trimethylhexane-1,2-diol
SMILESCOC(C(C)C)C(C)(C)C(O)CO
InChIInChI=1S/C10H22O3/c1-7(2)9(13-5)10(3,4)8(12)6-11/h7-9,11-12H,6H2,1-5H3
InChIKeyMWHYCRBTFKRZPK-UHFFFAOYSA-N
XLogP1.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-2,5,5-trimethylhexan-3-ol
CID 116713037
1,3-dimethoxy-4,4-dimethylpentan-2-ol
CID 116713162
(3R,4R)-3-methoxy-2,2,4-trimethylhexane
CID 177079402
2,3,3,4,5-pentamethylhexane;3,3,4,4,5-pentamethylhexane-1,2-diol
CID 160731975
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
CID 175336768
methoxymethane;propane-1,2-diol
CID 23435252
4,4,5-trimethylhexane-1,3-diol
CID 162719474
3,3-dimethylhexane-1,2-diol
CID 54538112
1,1,1-trifluoro-2-methoxy-3-methylbutane
CID 59790373
1,5-dimethoxy-3,6,6-trimethylheptan-4-ol
CID 116713153
[(3S)-3-methoxy-2,2,4-trimethylpentyl] 2-methylpropanoate
CID 89335990
(2R,3S)-4-(2,2-dimethylpropoxy)-3-methoxy-4-methylpentane-1,2-diol
CID 89370088

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,3,5-trimethylhexane-1,2-diol?
The IUPAC name of 4-methoxy-3,3,5-trimethylhexane-1,2-diol (CID 123487939) is 4-methoxy-3,3,5-trimethylhexane-1,2-diol.
What is the SMILES notation for 4-methoxy-3,3,5-trimethylhexane-1,2-diol?
The canonical SMILES for 4-methoxy-3,3,5-trimethylhexane-1,2-diol is COC(C(C)C)C(C)(C)C(O)CO.
What is the InChIKey of 4-methoxy-3,3,5-trimethylhexane-1,2-diol?
The InChIKey is MWHYCRBTFKRZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3/c1-7(2)9(13-5)10(3,4)8(12)6-11/h7-9,11-12H,6H2,1-5H3.
What are the key properties of 4-methoxy-3,3,5-trimethylhexane-1,2-diol?
4-methoxy-3,3,5-trimethylhexane-1,2-diol has a molecular weight of 190.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,3,5-trimethylhexane-1,2-diol is sourced from PubChem (CID 123487939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).