2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one

C13H24O4 — CID 67747966

IUPAC2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one
SMILESCOCC(CC1CCCCC1=O)OCC(C)O
InChIInChI=1S/C13H24O4/c1-10(14)8-17-12(9-16-2)7-11-5-3-4-6-13(11)15/h10-12,14H,3-9H2,1-2H3
InChIKeyUIIWSQXGQZWKKA-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.55
Rot. Bonds7

About 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one

2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one (PubChem CID 67747966) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one
PubChem CID67747966
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one
SMILESCOCC(CC1CCCCC1=O)OCC(C)O
InChIInChI=1S/C13H24O4/c1-10(14)8-17-12(9-16-2)7-11-5-3-4-6-13(11)15/h10-12,14H,3-9H2,1-2H3
InChIKeyUIIWSQXGQZWKKA-UHFFFAOYSA-N
XLogP1.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one?
The IUPAC name of 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one (CID 67747966) is 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one is COCC(CC1CCCCC1=O)OCC(C)O.
What is the InChIKey of 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one?
The InChIKey is UIIWSQXGQZWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-10(14)8-17-12(9-16-2)7-11-5-3-4-6-13(11)15/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one?
2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropoxy)-3-methoxypropyl]cyclohexan-1-one is sourced from PubChem (CID 67747966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).