hexyl naphthalene-2-carboxylate

C17H20O2 — CID 22123818

IUPAChexyl naphthalene-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H20O2/c1-2-3-4-7-12-19-17(18)16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyKPHPYUONJZYCOY-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.58
Rot. Bonds6

About hexyl naphthalene-2-carboxylate

hexyl naphthalene-2-carboxylate (PubChem CID 22123818) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is hexyl naphthalene-2-carboxylate.

Molecular Properties

Compound Namehexyl naphthalene-2-carboxylate
PubChem CID22123818
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Namehexyl naphthalene-2-carboxylate
SMILESCCCCCCOC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H20O2/c1-2-3-4-7-12-19-17(18)16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3
InChIKeyKPHPYUONJZYCOY-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl naphthalene-2-carboxylate?
The IUPAC name of hexyl naphthalene-2-carboxylate (CID 22123818) is hexyl naphthalene-2-carboxylate.
What is the SMILES notation for hexyl naphthalene-2-carboxylate?
The canonical SMILES for hexyl naphthalene-2-carboxylate is CCCCCCOC(=O)c1ccc2ccccc2c1.
What is the InChIKey of hexyl naphthalene-2-carboxylate?
The InChIKey is KPHPYUONJZYCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-7-12-19-17(18)16-11-10-14-8-5-6-9-15(14)13-16/h5-6,8-11,13H,2-4,7,12H2,1H3.
What are the key properties of hexyl naphthalene-2-carboxylate?
hexyl naphthalene-2-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl naphthalene-2-carboxylate is sourced from PubChem (CID 22123818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).