1-hex-1-ynylnaphthalene-2-carboxylic acid

C17H16O2 — CID 150320231

IUPAC1-hex-1-ynylnaphthalene-2-carboxylic acid
SMILESCCCCC#Cc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C17H16O2/c1-2-3-4-5-10-15-14-9-7-6-8-13(14)11-12-16(15)17(18)19/h6-9,11-12H,2-4H2,1H3,(H,18,19)
InChIKeyGNLXUUOPRFDOTD-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.08
Rot. Bonds3

About 1-hex-1-ynylnaphthalene-2-carboxylic acid

1-hex-1-ynylnaphthalene-2-carboxylic acid (PubChem CID 150320231) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-hex-1-ynylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-hex-1-ynylnaphthalene-2-carboxylic acid
PubChem CID150320231
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name1-hex-1-ynylnaphthalene-2-carboxylic acid
SMILESCCCCC#Cc1c(C(=O)O)ccc2ccccc12
InChIInChI=1S/C17H16O2/c1-2-3-4-5-10-15-14-9-7-6-8-13(14)11-12-16(15)17(18)19/h6-9,11-12H,2-4H2,1H3,(H,18,19)
InChIKeyGNLXUUOPRFDOTD-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-hex-1-ynylnaphthalene-2-carboxylic acid?
The IUPAC name of 1-hex-1-ynylnaphthalene-2-carboxylic acid (CID 150320231) is 1-hex-1-ynylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-hex-1-ynylnaphthalene-2-carboxylic acid?
The canonical SMILES for 1-hex-1-ynylnaphthalene-2-carboxylic acid is CCCCC#Cc1c(C(=O)O)ccc2ccccc12.
What is the InChIKey of 1-hex-1-ynylnaphthalene-2-carboxylic acid?
The InChIKey is GNLXUUOPRFDOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-3-4-5-10-15-14-9-7-6-8-13(14)11-12-16(15)17(18)19/h6-9,11-12H,2-4H2,1H3,(H,18,19).
What are the key properties of 1-hex-1-ynylnaphthalene-2-carboxylic acid?
1-hex-1-ynylnaphthalene-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 150320231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).