diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate

C22H30O4 — CID 15005133

IUPACdiethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate
SMILESCCCCCCC1=CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21
InChIInChI=1S/C22H30O4/c1-4-7-8-9-12-17-15-22(20(23)25-5-2,21(24)26-6-3)16-18-13-10-11-14-19(17)18/h10-11,13-15H,4-9,12,16H2,1-3H3
InChIKeyJRUBPNXZFRMYRG-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.71
Rot. Bonds9

About diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate

diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate (PubChem CID 15005133) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate
PubChem CID15005133
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namediethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate
SMILESCCCCCCC1=CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21
InChIInChI=1S/C22H30O4/c1-4-7-8-9-12-17-15-22(20(23)25-5-2,21(24)26-6-3)16-18-13-10-11-14-19(17)18/h10-11,13-15H,4-9,12,16H2,1-3H3
InChIKeyJRUBPNXZFRMYRG-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
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CID 46850160
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl (2-heptylphenyl) carbonate
CID 67181360
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
CID 10407837
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
ethyl 2-(2-hydroxy-1,3-dihydroinden-2-yl)butanoate
CID 62393323
ethyl 2-acetamido-1-pentanoyloxy-1,3-dihydroindene-2-carboxylate
CID 57227775
butyl 3-(3H-inden-1-yl)propanoate
CID 22758162
[1-(2-hexoxycarbonyloxy-3,4-dihydronaphthalen-1-yl)-3,4-dihydronaphthalen-2-yl] hexyl carbonate
CID 139758653
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181

Frequently Asked Questions

What is the IUPAC name of diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate (CID 15005133) is diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate is CCCCCCC1=CC(C(=O)OCC)(C(=O)OCC)Cc2ccccc21.
What is the InChIKey of diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is JRUBPNXZFRMYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-7-8-9-12-17-15-22(20(23)25-5-2,21(24)26-6-3)16-18-13-10-11-14-19(17)18/h10-11,13-15H,4-9,12,16H2,1-3H3.
What are the key properties of diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hexyl-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 15005133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).