3-(3-methoxy-3-methylbutoxy)propane-1,2-diol

C9H20O4 — CID 54116299

IUPAC3-(3-methoxy-3-methylbutoxy)propane-1,2-diol
SMILESCOC(C)(C)CCOCC(O)CO
InChIInChI=1S/C9H20O4/c1-9(2,12-3)4-5-13-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3
InChIKeyNKOSEZRHHBHSJT-UHFFFAOYSA-N
MW192.25 g/mol
LogP0.17
Rot. Bonds7

About 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol

3-(3-methoxy-3-methylbutoxy)propane-1,2-diol (PubChem CID 54116299) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-methoxy-3-methylbutoxy)propane-1,2-diol
PubChem CID54116299
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name3-(3-methoxy-3-methylbutoxy)propane-1,2-diol
SMILESCOC(C)(C)CCOCC(O)CO
InChIInChI=1S/C9H20O4/c1-9(2,12-3)4-5-13-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3
InChIKeyNKOSEZRHHBHSJT-UHFFFAOYSA-N
XLogP0.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 134692469
1-Propanol, 2-(2-(2-methoxypropoxy)propoxy)-
CID 25054
Dibuprol
CID 16669
Polyglycerin-3
CID 92007
3-Butoxy-1,2-propanediol
CID 263027
2-Propanol, 1-(2-(2-butoxy-1-methylethoxy)-1-methylethoxy)-
CID 3044557
Tetrapropylene glycol
CID 91234
Terbuprol
CID 3084129
2-(2-(2-Methoxy-1-methyl-ethoxy)-1-methyl-ethoxy)propan-1-OL
CID 33023
2-(2-(2-Hydroxypropoxy)propoxy)-1-propanol
CID 32611
(2S)-2-butoxybutan-1-ol
CID 21225521
(3,3-Dimethyloxiran-2-yl)methanol
CID 167724

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol?
The IUPAC name of 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol (CID 54116299) is 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol.
What is the SMILES notation for 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol?
The canonical SMILES for 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol is COC(C)(C)CCOCC(O)CO.
What is the InChIKey of 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol?
The InChIKey is NKOSEZRHHBHSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4/c1-9(2,12-3)4-5-13-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol?
3-(3-methoxy-3-methylbutoxy)propane-1,2-diol has a molecular weight of 192.25 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylbutoxy)propane-1,2-diol is sourced from PubChem (CID 54116299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).