3-(3-butyl-4-methylphenoxy)propane-1,2-diol

C14H22O3 — CID 57092257

IUPAC3-(3-butyl-4-methylphenoxy)propane-1,2-diol
SMILESCCCCc1cc(OCC(O)CO)ccc1C
InChIInChI=1S/C14H22O3/c1-3-4-5-12-8-14(7-6-11(12)2)17-10-13(16)9-15/h6-8,13,15-16H,3-5,9-10H2,1-2H3
InChIKeyZHRSPIJYKWENNH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.07
Rot. Bonds7

About 3-(3-butyl-4-methylphenoxy)propane-1,2-diol

3-(3-butyl-4-methylphenoxy)propane-1,2-diol (PubChem CID 57092257) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(3-butyl-4-methylphenoxy)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-butyl-4-methylphenoxy)propane-1,2-diol
PubChem CID57092257
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-(3-butyl-4-methylphenoxy)propane-1,2-diol
SMILESCCCCc1cc(OCC(O)CO)ccc1C
InChIInChI=1S/C14H22O3/c1-3-4-5-12-8-14(7-6-11(12)2)17-10-13(16)9-15/h6-8,13,15-16H,3-5,9-10H2,1-2H3
InChIKeyZHRSPIJYKWENNH-UHFFFAOYSA-N
XLogP2.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-3-propylphenoxy)propane-1,2-diol
CID 53439734
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
3-[4-methyl-3-(trifluoromethyl)phenoxy]propane-1,2-diol
CID 70644511
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
CID 154112180
5-(2-hydroxy-3-tridecoxypropoxy)-2-methylphenol
CID 59445639
3-decyl-7-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 174454280
3-[3-(2,3-dihydroxypropoxy)-5-methylphenoxy]propane-1,2-diol
CID 18362183
3-[4-[5-[5-[4-(2,3-dihydroxypropoxy)phenyl]-4-octadecylthiophen-2-yl]thiophen-2-yl]phenoxy]propane-1,2-diol
CID 102295893
3-[4-[2-[4-(2-hydroxyhexoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 91252951
3-(4-bromo-3,5-dimethylphenoxy)propane-1,2-diol
CID 66816322

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-4-methylphenoxy)propane-1,2-diol?
The IUPAC name of 3-(3-butyl-4-methylphenoxy)propane-1,2-diol (CID 57092257) is 3-(3-butyl-4-methylphenoxy)propane-1,2-diol.
What is the SMILES notation for 3-(3-butyl-4-methylphenoxy)propane-1,2-diol?
The canonical SMILES for 3-(3-butyl-4-methylphenoxy)propane-1,2-diol is CCCCc1cc(OCC(O)CO)ccc1C.
What is the InChIKey of 3-(3-butyl-4-methylphenoxy)propane-1,2-diol?
The InChIKey is ZHRSPIJYKWENNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-5-12-8-14(7-6-11(12)2)17-10-13(16)9-15/h6-8,13,15-16H,3-5,9-10H2,1-2H3.
What are the key properties of 3-(3-butyl-4-methylphenoxy)propane-1,2-diol?
3-(3-butyl-4-methylphenoxy)propane-1,2-diol has a molecular weight of 238.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-4-methylphenoxy)propane-1,2-diol is sourced from PubChem (CID 57092257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).