1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol

C13H28O4 — CID 3018441

IUPAC1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol
SMILESCCC(O)OCCCOCCCOCC(C)C
InChIInChI=1S/C13H28O4/c1-4-13(14)17-10-6-8-15-7-5-9-16-11-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyRZIKXBGEZIUVEO-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.20
Rot. Bonds12

About 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol

1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol (PubChem CID 3018441) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol.

Molecular Properties

Compound Name1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol
PubChem CID3018441
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol
SMILESCCC(O)OCCCOCCCOCC(C)C
InChIInChI=1S/C13H28O4/c1-4-13(14)17-10-6-8-15-7-5-9-16-11-12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyRZIKXBGEZIUVEO-UHFFFAOYSA-N
XLogP2.20
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-methoxypropoxy)propoxy]propan-1-ol
CID 23620031
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
1-butoxyethanol;1-butoxypropan-1-ol
CID 161420365
3-[2-(2-methylpropoxy)ethoxy]propan-1-ol
CID 106448655
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-[2-(2-methylpropoxy)ethoxy]butan-2-ol
CID 106448685
6-[2-(2-methylpropoxy)ethoxy]hexan-2-ol
CID 106448667
6-methyl-1-[3-(2-methylpropoxy)propoxy]heptane
CID 171593627
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol?
The IUPAC name of 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol (CID 3018441) is 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol.
What is the SMILES notation for 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol?
The canonical SMILES for 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol is CCC(O)OCCCOCCCOCC(C)C.
What is the InChIKey of 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol?
The InChIKey is RZIKXBGEZIUVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4/c1-4-13(14)17-10-6-8-15-7-5-9-16-11-12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol?
1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol has a molecular weight of 248.36 g/mol, XLogP of 2.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-methylpropoxy)propoxy]propoxy]propan-1-ol is sourced from PubChem (CID 3018441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).