1-phenylmethoxyhept-2-yn-4-ol

C14H18O2 — CID 14761244

IUPAC1-phenylmethoxyhept-2-yn-4-ol
SMILESCCCC(O)C#CCOCc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-7-14(15)10-6-11-16-12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,7,11-12H2,1H3
InChIKeyAGHVCYVFRKPETR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.37
Rot. Bonds5

About 1-phenylmethoxyhept-2-yn-4-ol

1-phenylmethoxyhept-2-yn-4-ol (PubChem CID 14761244) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-phenylmethoxyhept-2-yn-4-ol.

Molecular Properties

Compound Name1-phenylmethoxyhept-2-yn-4-ol
PubChem CID14761244
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-phenylmethoxyhept-2-yn-4-ol
SMILESCCCC(O)C#CCOCc1ccccc1
InChIInChI=1S/C14H18O2/c1-2-7-14(15)10-6-11-16-12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,7,11-12H2,1H3
InChIKeyAGHVCYVFRKPETR-UHFFFAOYSA-N
XLogP2.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxyhept-2-yn-4-ol?
The IUPAC name of 1-phenylmethoxyhept-2-yn-4-ol (CID 14761244) is 1-phenylmethoxyhept-2-yn-4-ol.
What is the SMILES notation for 1-phenylmethoxyhept-2-yn-4-ol?
The canonical SMILES for 1-phenylmethoxyhept-2-yn-4-ol is CCCC(O)C#CCOCc1ccccc1.
What is the InChIKey of 1-phenylmethoxyhept-2-yn-4-ol?
The InChIKey is AGHVCYVFRKPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-2-7-14(15)10-6-11-16-12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,2,7,11-12H2,1H3.
What are the key properties of 1-phenylmethoxyhept-2-yn-4-ol?
1-phenylmethoxyhept-2-yn-4-ol has a molecular weight of 218.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxyhept-2-yn-4-ol is sourced from PubChem (CID 14761244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).