2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol

C17H18O2 — CID 3762729

IUPAC2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol
SMILESCC(C)(O)C#CC(C)(O)c1cccc2ccccc12
InChIInChI=1S/C17H18O2/c1-16(2,18)11-12-17(3,19)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,18-19H,1-3H3
InChIKeyALIAEDIPYGMBLW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.82
Rot. Bonds1

About 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol

2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol (PubChem CID 3762729) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol.

Molecular Properties

Compound Name2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol
PubChem CID3762729
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol
SMILESCC(C)(O)C#CC(C)(O)c1cccc2ccccc12
InChIInChI=1S/C17H18O2/c1-16(2,18)11-12-17(3,19)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,18-19H,1-3H3
InChIKeyALIAEDIPYGMBLW-UHFFFAOYSA-N
XLogP2.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol?
The IUPAC name of 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol (CID 3762729) is 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol.
What is the SMILES notation for 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol?
The canonical SMILES for 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol is CC(C)(O)C#CC(C)(O)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol?
The InChIKey is ALIAEDIPYGMBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-16(2,18)11-12-17(3,19)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,18-19H,1-3H3.
What are the key properties of 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol?
2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol has a molecular weight of 254.33 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-naphthalen-1-ylhex-3-yne-2,5-diol is sourced from PubChem (CID 3762729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).