1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol

C21H22O2 — CID 142726642

IUPAC1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1cccc2ccccc12
InChIInChI=1S/C21H22O2/c1-2-3-4-12-18(22)13-6-8-16-21(23)20-15-9-11-17-10-5-7-14-19(17)20/h5,7,9-11,14-15,18,21-23H,2-4,12H2,1H3
InChIKeyHXUKBDITVPYXFG-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.82
Rot. Bonds5

About 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol

1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol (PubChem CID 142726642) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol
PubChem CID142726642
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol
SMILESCCCCCC(O)C#CC#CC(O)c1cccc2ccccc12
InChIInChI=1S/C21H22O2/c1-2-3-4-12-18(22)13-6-8-16-21(23)20-15-9-11-17-10-5-7-14-19(17)20/h5,7,9-11,14-15,18,21-23H,2-4,12H2,1H3
InChIKeyHXUKBDITVPYXFG-UHFFFAOYSA-N
XLogP3.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
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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Related Compounds

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CID 101184195
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CID 14029925
1-decan-5-ylnaphthalene
CID 14029915
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
1-octacosan-4-ylnaphthalene
CID 54149804
(1S)-4-methyl-1-naphthalen-1-ylpent-4-en-2-yn-1-ol
CID 71614600
2-naphthalen-1-yldodecanoic acid
CID 23333439
5-naphthalen-1-ylheptadecan-2-one
CID 142778100
2-naphthalen-1-ylhexan-1-ol
CID 57029231
1-[(3S)-non-1-en-3-yl]naphthalene
CID 102346574
1-naphthalen-1-ylprop-2-yn-1-ol
CID 12661155

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol?
The IUPAC name of 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol (CID 142726642) is 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol.
What is the SMILES notation for 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol?
The canonical SMILES for 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol is CCCCCC(O)C#CC#CC(O)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol?
The InChIKey is HXUKBDITVPYXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-2-3-4-12-18(22)13-6-8-16-21(23)20-15-9-11-17-10-5-7-14-19(17)20/h5,7,9-11,14-15,18,21-23H,2-4,12H2,1H3.
What are the key properties of 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol?
1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol has a molecular weight of 306.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-ylundeca-2,4-diyne-1,6-diol is sourced from PubChem (CID 142726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).