1-phenylmethoxyhex-4-yn-2-ol

C13H16O2 — CID 14428391

IUPAC1-phenylmethoxyhex-4-yn-2-ol
SMILESCC#CCC(O)COCc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1H3
InChIKeyDODVWWZXOVXIBK-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.98
Rot. Bonds5

About 1-phenylmethoxyhex-4-yn-2-ol

1-phenylmethoxyhex-4-yn-2-ol (PubChem CID 14428391) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-phenylmethoxyhex-4-yn-2-ol.

Molecular Properties

Compound Name1-phenylmethoxyhex-4-yn-2-ol
PubChem CID14428391
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-phenylmethoxyhex-4-yn-2-ol
SMILESCC#CCC(O)COCc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1H3
InChIKeyDODVWWZXOVXIBK-UHFFFAOYSA-N
XLogP1.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-phenylmethoxyhex-4-yn-2-ol
CID 14428392
(3R)-1-phenylmethoxyhept-5-yn-3-ol
CID 142182731
lithium (2S)-1-phenylmethoxypent-4-yn-2-ol
CID 134893563
1-phenylmethoxyhex-4-yn-2-ylhydrazine
CID 131186397
6-phenylmethoxyhex-4-yne-1,2-diol
CID 56646910
CID 172760983
CID 172760983
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-1,4-bis(phenylmethoxy)butan-2-ol
CID 14814227
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxyhex-4-yn-2-ol?
The IUPAC name of 1-phenylmethoxyhex-4-yn-2-ol (CID 14428391) is 1-phenylmethoxyhex-4-yn-2-ol.
What is the SMILES notation for 1-phenylmethoxyhex-4-yn-2-ol?
The canonical SMILES for 1-phenylmethoxyhex-4-yn-2-ol is CC#CCC(O)COCc1ccccc1.
What is the InChIKey of 1-phenylmethoxyhex-4-yn-2-ol?
The InChIKey is DODVWWZXOVXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1H3.
What are the key properties of 1-phenylmethoxyhex-4-yn-2-ol?
1-phenylmethoxyhex-4-yn-2-ol has a molecular weight of 204.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxyhex-4-yn-2-ol is sourced from PubChem (CID 14428391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).