2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid

C15H16O2 — CID 79429542

IUPAC2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC#CCC1(C(=O)O)CCc2ccccc2C1
InChIInChI=1S/C15H16O2/c1-2-3-9-15(14(16)17)10-8-12-6-4-5-7-13(12)11-15/h4-7H,8-11H2,1H3,(H,16,17)
InChIKeyWXBJRGYXAVANKB-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.66
Rot. Bonds2

About 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid

2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid (PubChem CID 79429542) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
PubChem CID79429542
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
SMILESCC#CCC1(C(=O)O)CCc2ccccc2C1
InChIInChI=1S/C15H16O2/c1-2-3-9-15(14(16)17)10-8-12-6-4-5-7-13(12)11-15/h4-7H,8-11H2,1H3,(H,16,17)
InChIKeyWXBJRGYXAVANKB-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The IUPAC name of 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid (CID 79429542) is 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid.
What is the SMILES notation for 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The canonical SMILES for 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid is CC#CCC1(C(=O)O)CCc2ccccc2C1.
What is the InChIKey of 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
The InChIKey is WXBJRGYXAVANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-3-9-15(14(16)17)10-8-12-6-4-5-7-13(12)11-15/h4-7H,8-11H2,1H3,(H,16,17).
What are the key properties of 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid?
2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-3,4-dihydro-1H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 79429542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).