hexyl 2-naphthalen-1-ylacetate

C18H22O2 — CID 587949

IUPAChexyl 2-naphthalen-1-ylacetate
SMILESCCCCCCOC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C18H22O2/c1-2-3-4-7-13-20-18(19)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12H,2-4,7,13-14H2,1H3
InChIKeyAIRQXTVJFPUCNR-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.51
Rot. Bonds7

About hexyl 2-naphthalen-1-ylacetate

hexyl 2-naphthalen-1-ylacetate (PubChem CID 587949) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is hexyl 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Namehexyl 2-naphthalen-1-ylacetate
PubChem CID587949
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Namehexyl 2-naphthalen-1-ylacetate
SMILESCCCCCCOC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C18H22O2/c1-2-3-4-7-13-20-18(19)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12H,2-4,7,13-14H2,1H3
InChIKeyAIRQXTVJFPUCNR-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.51
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 2-naphthalen-1-ylacetate?
The IUPAC name of hexyl 2-naphthalen-1-ylacetate (CID 587949) is hexyl 2-naphthalen-1-ylacetate.
What is the SMILES notation for hexyl 2-naphthalen-1-ylacetate?
The canonical SMILES for hexyl 2-naphthalen-1-ylacetate is CCCCCCOC(=O)Cc1cccc2ccccc12.
What is the InChIKey of hexyl 2-naphthalen-1-ylacetate?
The InChIKey is AIRQXTVJFPUCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-4-7-13-20-18(19)14-16-11-8-10-15-9-5-6-12-17(15)16/h5-6,8-12H,2-4,7,13-14H2,1H3.
What are the key properties of hexyl 2-naphthalen-1-ylacetate?
hexyl 2-naphthalen-1-ylacetate has a molecular weight of 270.37 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-naphthalen-1-ylacetate is sourced from PubChem (CID 587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).