1-phenylundec-2-yne-1,1-diol

C17H24O2 — CID 166475568

IUPAC1-phenylundec-2-yne-1,1-diol
SMILESCCCCCCCCC#CC(O)(O)c1ccccc1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-12-15-17(18,19)16-13-10-9-11-14-16/h9-11,13-14,18-19H,2-8H2,1H3
InChIKeyHSCZKDGKTSCRSW-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.58
Rot. Bonds7

About 1-phenylundec-2-yne-1,1-diol

1-phenylundec-2-yne-1,1-diol (PubChem CID 166475568) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-phenylundec-2-yne-1,1-diol.

Molecular Properties

Compound Name1-phenylundec-2-yne-1,1-diol
PubChem CID166475568
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name1-phenylundec-2-yne-1,1-diol
SMILESCCCCCCCCC#CC(O)(O)c1ccccc1
InChIInChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-12-15-17(18,19)16-13-10-9-11-14-16/h9-11,13-14,18-19H,2-8H2,1H3
InChIKeyHSCZKDGKTSCRSW-UHFFFAOYSA-N
XLogP3.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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5-phenylundecan-5-ol
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1-octadecoxy-1-phenylethanol
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1,2-bis(oct-1-ynyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 1-phenylundec-2-yne-1,1-diol?
The IUPAC name of 1-phenylundec-2-yne-1,1-diol (CID 166475568) is 1-phenylundec-2-yne-1,1-diol.
What is the SMILES notation for 1-phenylundec-2-yne-1,1-diol?
The canonical SMILES for 1-phenylundec-2-yne-1,1-diol is CCCCCCCCC#CC(O)(O)c1ccccc1.
What is the InChIKey of 1-phenylundec-2-yne-1,1-diol?
The InChIKey is HSCZKDGKTSCRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-2-3-4-5-6-7-8-12-15-17(18,19)16-13-10-9-11-14-16/h9-11,13-14,18-19H,2-8H2,1H3.
What are the key properties of 1-phenylundec-2-yne-1,1-diol?
1-phenylundec-2-yne-1,1-diol has a molecular weight of 260.38 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylundec-2-yne-1,1-diol is sourced from PubChem (CID 166475568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).