1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol

C21H26O2 — CID 146003590

IUPAC1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol
SMILESCCCCCCC(C)(O)C#Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C21H26O2/c1-4-5-6-7-13-21(2,22)14-12-17-8-9-19-16-20(23-3)11-10-18(19)15-17/h8-11,15-16,22H,4-7,13H2,1-3H3
InChIKeyRFUTVRPDCOTJQS-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.92
Rot. Bonds6

About 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol

1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol (PubChem CID 146003590) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol.

Molecular Properties

Compound Name1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol
PubChem CID146003590
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol
SMILESCCCCCCC(C)(O)C#Cc1ccc2cc(OC)ccc2c1
InChIInChI=1S/C21H26O2/c1-4-5-6-7-13-21(2,22)14-12-17-8-9-19-16-20(23-3)11-10-18(19)15-17/h8-11,15-16,22H,4-7,13H2,1-3H3
InChIKeyRFUTVRPDCOTJQS-UHFFFAOYSA-N
XLogP4.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol?
The IUPAC name of 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol (CID 146003590) is 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol.
What is the SMILES notation for 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol?
The canonical SMILES for 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol is CCCCCCC(C)(O)C#Cc1ccc2cc(OC)ccc2c1.
What is the InChIKey of 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol?
The InChIKey is RFUTVRPDCOTJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-4-5-6-7-13-21(2,22)14-12-17-8-9-19-16-20(23-3)11-10-18(19)15-17/h8-11,15-16,22H,4-7,13H2,1-3H3.
What are the key properties of 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol?
1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol has a molecular weight of 310.44 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxynaphthalen-2-yl)-3-methylnon-1-yn-3-ol is sourced from PubChem (CID 146003590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).