2-methyl-4-phenoxypentane-1,3,5-triol

C12H18O4 — CID 146305712

IUPAC2-methyl-4-phenoxypentane-1,3,5-triol
SMILESCC(CO)C(O)C(CO)Oc1ccccc1
InChIInChI=1S/C12H18O4/c1-9(7-13)12(15)11(8-14)16-10-5-3-2-4-6-10/h2-6,9,11-15H,7-8H2,1H3
InChIKeyPGHAJYAPGQXVPH-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.42
Rot. Bonds6

About 2-methyl-4-phenoxypentane-1,3,5-triol

2-methyl-4-phenoxypentane-1,3,5-triol (PubChem CID 146305712) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-methyl-4-phenoxypentane-1,3,5-triol.

Molecular Properties

Compound Name2-methyl-4-phenoxypentane-1,3,5-triol
PubChem CID146305712
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-methyl-4-phenoxypentane-1,3,5-triol
SMILESCC(CO)C(O)C(CO)Oc1ccccc1
InChIInChI=1S/C12H18O4/c1-9(7-13)12(15)11(8-14)16-10-5-3-2-4-6-10/h2-6,9,11-15H,7-8H2,1H3
InChIKeyPGHAJYAPGQXVPH-UHFFFAOYSA-N
XLogP0.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenoxypentane-1,3,5-triol?
The IUPAC name of 2-methyl-4-phenoxypentane-1,3,5-triol (CID 146305712) is 2-methyl-4-phenoxypentane-1,3,5-triol.
What is the SMILES notation for 2-methyl-4-phenoxypentane-1,3,5-triol?
The canonical SMILES for 2-methyl-4-phenoxypentane-1,3,5-triol is CC(CO)C(O)C(CO)Oc1ccccc1.
What is the InChIKey of 2-methyl-4-phenoxypentane-1,3,5-triol?
The InChIKey is PGHAJYAPGQXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-9(7-13)12(15)11(8-14)16-10-5-3-2-4-6-10/h2-6,9,11-15H,7-8H2,1H3.
What are the key properties of 2-methyl-4-phenoxypentane-1,3,5-triol?
2-methyl-4-phenoxypentane-1,3,5-triol has a molecular weight of 226.27 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenoxypentane-1,3,5-triol is sourced from PubChem (CID 146305712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).