2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid

C17H36O6 — CID 88717716

IUPAC2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid
SMILESCC(C)CCCCC(=O)O.CC(O)COC(C)COC(C)CO
InChIInChI=1S/C9H20O4.C8H16O2/c1-7(11)5-12-9(3)6-13-8(2)4-10;1-7(2)5-3-4-6-8(9)10/h7-11H,4-6H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyRJZWCWJQTYCEHX-UHFFFAOYSA-N
MW336.47 g/mol
LogP2.46
Rot. Bonds12

About 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid

2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid (PubChem CID 88717716) has the molecular formula C17H36O6 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid.

Molecular Properties

Compound Name2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid
PubChem CID88717716
Molecular FormulaC17H36O6
Molecular Weight336.47 g/mol
Exact Mass336.25
IUPAC Name2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid
SMILESCC(C)CCCCC(=O)O.CC(O)COC(C)COC(C)CO
InChIInChI=1S/C9H20O4.C8H16O2/c1-7(11)5-12-9(3)6-13-8(2)4-10;1-7(2)5-3-4-6-8(9)10/h7-11H,4-6H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyRJZWCWJQTYCEHX-UHFFFAOYSA-N
XLogP2.46
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 175203515
2-(2-hydroxypropoxy)propan-1-ol;pentanedioic acid
CID 135332889
2-(2-hydroxypropoxy)propan-1-ol;pentadecanoic acid
CID 121268166
(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-hydroxypropoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 135398128
2-[(2S)-2-(2-hydroxypropoxy)propoxy]propan-1-ol
CID 57250995
(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-hydroxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 52944184
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 129258007
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 22051694
butanedioic acid;2-(2-hydroxypropoxy)propan-1-ol;2-propan-2-yloxypropane
CID 87459792
acetic acid;butanoic acid;2-(2-hydroxypropoxy)propan-1-ol
CID 87075600
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
CID 162141314
2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol;prop-2-enoic acid
CID 87252519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid?
The IUPAC name of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid (CID 88717716) is 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid.
What is the SMILES notation for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid?
The canonical SMILES for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid is CC(C)CCCCC(=O)O.CC(O)COC(C)COC(C)CO.
What is the InChIKey of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid?
The InChIKey is RJZWCWJQTYCEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4.C8H16O2/c1-7(11)5-12-9(3)6-13-8(2)4-10;1-7(2)5-3-4-6-8(9)10/h7-11H,4-6H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid?
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid has a molecular weight of 336.47 g/mol, XLogP of 2.46, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;6-methylheptanoic acid is sourced from PubChem (CID 88717716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).