(E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol

C13H14O2 — CID 11805773

IUPAC(E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol
SMILESC#C/C=C/[C@@H](O)COCc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h1,3-9,13-14H,10-11H2/b9-3+/t13-/m1/s1
InChIKeyYQTMAVXDZCIDCL-XOUYHXJHSA-N
MW202.25 g/mol
LogP1.75
Rot. Bonds5

About (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol

(E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol (PubChem CID 11805773) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol.

Molecular Properties

Compound Name(E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol
PubChem CID11805773
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol
SMILESC#C/C=C/[C@@H](O)COCc1ccccc1
InChIInChI=1S/C13H14O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h1,3-9,13-14H,10-11H2/b9-3+/t13-/m1/s1
InChIKeyYQTMAVXDZCIDCL-XOUYHXJHSA-N
XLogP1.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.75
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

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CID 10492308
1-phenylmethoxy-4-(4-phenylmethoxyphenyl)but-3-en-2-ol
CID 70426552
2-phenylmethoxyethane-1,1-diol
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CID 102403075
(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
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(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
(2R)-4,5,5-trifluoro-1-phenylmethoxypent-4-en-2-ol
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CID 10352950

Frequently Asked Questions

What is the IUPAC name of (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol?
The IUPAC name of (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol (CID 11805773) is (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol.
What is the SMILES notation for (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol?
The canonical SMILES for (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol is C#C/C=C/[C@@H](O)COCc1ccccc1.
What is the InChIKey of (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol?
The InChIKey is YQTMAVXDZCIDCL-XOUYHXJHSA-N. The full InChI is InChI=1S/C13H14O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h1,3-9,13-14H,10-11H2/b9-3+/t13-/m1/s1.
What are the key properties of (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol?
(E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol has a molecular weight of 202.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-1-phenylmethoxyhex-3-en-5-yn-2-ol is sourced from PubChem (CID 11805773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).