6-phenoxyhexane-1,3-diol

C12H18O3 — CID 71343394

IUPAC6-phenoxyhexane-1,3-diol
SMILESOCCC(O)CCCOc1ccccc1
InChIInChI=1S/C12H18O3/c13-9-8-11(14)5-4-10-15-12-6-2-1-3-7-12/h1-3,6-7,11,13-14H,4-5,8-10H2
InChIKeyDWKXBYAPUZNTGJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.59
Rot. Bonds7

About 6-phenoxyhexane-1,3-diol

6-phenoxyhexane-1,3-diol (PubChem CID 71343394) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-phenoxyhexane-1,3-diol.

Molecular Properties

Compound Name6-phenoxyhexane-1,3-diol
PubChem CID71343394
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-phenoxyhexane-1,3-diol
SMILESOCCC(O)CCCOc1ccccc1
InChIInChI=1S/C12H18O3/c13-9-8-11(14)5-4-10-15-12-6-2-1-3-7-12/h1-3,6-7,11,13-14H,4-5,8-10H2
InChIKeyDWKXBYAPUZNTGJ-UHFFFAOYSA-N
XLogP1.59
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-diphenoxypentan-3-ol
CID 5314309
14-phenoxytetradecane-1,13-diol
CID 123918890
(3R)-1-phenoxyhexan-3-ol
CID 102063151
7-phenoxyheptan-1-ol
CID 15856264
1-phenoxyhept-6-yn-3-ol
CID 63657279
9-phenoxynon-1-en-4-ol
CID 86063840
4-methyl-7-phenoxyheptan-3-ol
CID 63562397
4-phenoxy-1-thiophen-2-ylbutan-1-ol
CID 114990149
methyl 3-hydroxy-7-phenoxyheptanoate
CID 18767528
3-[2-(3-phenoxypropoxy)ethoxy]propan-1-ol
CID 23045273
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901

Frequently Asked Questions

What is the IUPAC name of 6-phenoxyhexane-1,3-diol?
The IUPAC name of 6-phenoxyhexane-1,3-diol (CID 71343394) is 6-phenoxyhexane-1,3-diol.
What is the SMILES notation for 6-phenoxyhexane-1,3-diol?
The canonical SMILES for 6-phenoxyhexane-1,3-diol is OCCC(O)CCCOc1ccccc1.
What is the InChIKey of 6-phenoxyhexane-1,3-diol?
The InChIKey is DWKXBYAPUZNTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-9-8-11(14)5-4-10-15-12-6-2-1-3-7-12/h1-3,6-7,11,13-14H,4-5,8-10H2.
What are the key properties of 6-phenoxyhexane-1,3-diol?
6-phenoxyhexane-1,3-diol has a molecular weight of 210.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxyhexane-1,3-diol is sourced from PubChem (CID 71343394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).