1-phenylundeca-5,7-diyne-2,3,9-triol

C17H20O3 — CID 75166098

IUPAC1-phenylundeca-5,7-diyne-2,3,9-triol
SMILESCCC(O)C#CC#CCC(O)C(O)Cc1ccccc1
InChIInChI=1S/C17H20O3/c1-2-15(18)11-7-4-8-12-16(19)17(20)13-14-9-5-3-6-10-14/h3,5-6,9-10,15-20H,2,12-13H2,1H3
InChIKeyJBDZRSPBHHBLTN-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.12
Rot. Bonds5

About 1-phenylundeca-5,7-diyne-2,3,9-triol

1-phenylundeca-5,7-diyne-2,3,9-triol (PubChem CID 75166098) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-phenylundeca-5,7-diyne-2,3,9-triol.

Molecular Properties

Compound Name1-phenylundeca-5,7-diyne-2,3,9-triol
PubChem CID75166098
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-phenylundeca-5,7-diyne-2,3,9-triol
SMILESCCC(O)C#CC#CCC(O)C(O)Cc1ccccc1
InChIInChI=1S/C17H20O3/c1-2-15(18)11-7-4-8-12-16(19)17(20)13-14-9-5-3-6-10-14/h3,5-6,9-10,15-20H,2,12-13H2,1H3
InChIKeyJBDZRSPBHHBLTN-UHFFFAOYSA-N
XLogP1.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-1-phenylhexan-2-ol
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3,4-dibenzylheptane-2,5-diol
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1-phenyloct-4-yn-2-ol
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1,1-difluoro-3-phenylpropan-2-ol
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(3S)-2,3-dihydroxy-4-phenylbutanenitrile
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1-phenylpent-4-yne-2,3-diol
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Frequently Asked Questions

What is the IUPAC name of 1-phenylundeca-5,7-diyne-2,3,9-triol?
The IUPAC name of 1-phenylundeca-5,7-diyne-2,3,9-triol (CID 75166098) is 1-phenylundeca-5,7-diyne-2,3,9-triol.
What is the SMILES notation for 1-phenylundeca-5,7-diyne-2,3,9-triol?
The canonical SMILES for 1-phenylundeca-5,7-diyne-2,3,9-triol is CCC(O)C#CC#CCC(O)C(O)Cc1ccccc1.
What is the InChIKey of 1-phenylundeca-5,7-diyne-2,3,9-triol?
The InChIKey is JBDZRSPBHHBLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-2-15(18)11-7-4-8-12-16(19)17(20)13-14-9-5-3-6-10-14/h3,5-6,9-10,15-20H,2,12-13H2,1H3.
What are the key properties of 1-phenylundeca-5,7-diyne-2,3,9-triol?
1-phenylundeca-5,7-diyne-2,3,9-triol has a molecular weight of 272.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylundeca-5,7-diyne-2,3,9-triol is sourced from PubChem (CID 75166098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).