6-phenylmethoxyhex-4-yne-1,2-diol

C13H16O3 — CID 56646910

IUPAC6-phenylmethoxyhex-4-yne-1,2-diol
SMILESOCC(O)CC#CCOCc1ccccc1
InChIInChI=1S/C13H16O3/c14-10-13(15)8-4-5-9-16-11-12-6-2-1-3-7-12/h1-3,6-7,13-15H,8-11H2
InChIKeyRSGPKPJCZALMFF-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.95
Rot. Bonds5

About 6-phenylmethoxyhex-4-yne-1,2-diol

6-phenylmethoxyhex-4-yne-1,2-diol (PubChem CID 56646910) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-phenylmethoxyhex-4-yne-1,2-diol.

Molecular Properties

Compound Name6-phenylmethoxyhex-4-yne-1,2-diol
PubChem CID56646910
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6-phenylmethoxyhex-4-yne-1,2-diol
SMILESOCC(O)CC#CCOCc1ccccc1
InChIInChI=1S/C13H16O3/c14-10-13(15)8-4-5-9-16-11-12-6-2-1-3-7-12/h1-3,6-7,13-15H,8-11H2
InChIKeyRSGPKPJCZALMFF-UHFFFAOYSA-N
XLogP0.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-7-phenylmethoxyhept-5-yne-1,2,3-triol
CID 56646956
2-phenyl-7-phenylmethoxyhept-5-yn-3-ol
CID 56646905
7-phenylmethoxyhepta-2,5-diynoxymethylbenzene
CID 10930944
(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
1-phenylmethoxyhex-4-yn-2-ol
CID 14428391
CID 172760983
CID 172760983
7,11-dimethyl-1-phenylmethoxydodec-10-en-2-yn-5-ol
CID 56647739
(3R)-1-phenylmethoxyhept-5-yn-3-ol
CID 142182731
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
(3R,4R)-4-(4-phenylmethoxybut-2-ynoxy)hexa-1,5-dien-3-ol
CID 44557551
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021
3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
CID 130537045

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxyhex-4-yne-1,2-diol?
The IUPAC name of 6-phenylmethoxyhex-4-yne-1,2-diol (CID 56646910) is 6-phenylmethoxyhex-4-yne-1,2-diol.
What is the SMILES notation for 6-phenylmethoxyhex-4-yne-1,2-diol?
The canonical SMILES for 6-phenylmethoxyhex-4-yne-1,2-diol is OCC(O)CC#CCOCc1ccccc1.
What is the InChIKey of 6-phenylmethoxyhex-4-yne-1,2-diol?
The InChIKey is RSGPKPJCZALMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-10-13(15)8-4-5-9-16-11-12-6-2-1-3-7-12/h1-3,6-7,13-15H,8-11H2.
What are the key properties of 6-phenylmethoxyhex-4-yne-1,2-diol?
6-phenylmethoxyhex-4-yne-1,2-diol has a molecular weight of 220.27 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxyhex-4-yne-1,2-diol is sourced from PubChem (CID 56646910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).