3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol

C18H20O2 — CID 62105890

IUPAC3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol
SMILESCCC(C)COc1ccc2ccccc2c1C#CCO
InChIInChI=1S/C18H20O2/c1-3-14(2)13-20-18-11-10-15-7-4-5-8-16(15)17(18)9-6-12-19/h4-5,7-8,10-11,14,19H,3,12-13H2,1-2H3
InChIKeyWYPQQNWBLNCBAU-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.61
Rot. Bonds4

About 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol

3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol (PubChem CID 62105890) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol
PubChem CID62105890
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol
SMILESCCC(C)COc1ccc2ccccc2c1C#CCO
InChIInChI=1S/C18H20O2/c1-3-14(2)13-20-18-11-10-15-7-4-5-8-16(15)17(18)9-6-12-19/h4-5,7-8,10-11,14,19H,3,12-13H2,1-2H3
InChIKeyWYPQQNWBLNCBAU-UHFFFAOYSA-N
XLogP3.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol (CID 62105890) is 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol is CCC(C)COc1ccc2ccccc2c1C#CCO.
What is the InChIKey of 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol?
The InChIKey is WYPQQNWBLNCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-3-14(2)13-20-18-11-10-15-7-4-5-8-16(15)17(18)9-6-12-19/h4-5,7-8,10-11,14,19H,3,12-13H2,1-2H3.
What are the key properties of 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol?
3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol has a molecular weight of 268.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62105890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).