(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate

C18H24O3 — CID 142706898

IUPAC(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1CCc2ccccc2C1=O
InChIInChI=1S/C18H24O3/c1-3-5-8-13(4-2)18(20)21-16-12-11-14-9-6-7-10-15(14)17(16)19/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyHUPSOQCZTXQOHP-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.94
Rot. Bonds6

About (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate

(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate (PubChem CID 142706898) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate.

Molecular Properties

Compound Name(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
PubChem CID142706898
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC1CCc2ccccc2C1=O
InChIInChI=1S/C18H24O3/c1-3-5-8-13(4-2)18(20)21-16-12-11-14-9-6-7-10-15(14)17(16)19/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
InChIKeyHUPSOQCZTXQOHP-UHFFFAOYSA-N
XLogP3.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164679911
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
1-O-(2,3-dihydro-1H-inden-1-yl) 3-O-ethyl 2-ethylpropanedioate
CID 57028303
2-(1,4-diphenylbutoxy)-3,4-dihydro-2H-naphthalen-1-one;methanamine
CID 21287542
phenyl 2-ethylhexanoate
CID 11106897
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323301
(3-oxo-1,2-dihydroinden-2-yl) 2-bromopropanoate
CID 100986278
2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
CID 70527220
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
CID 87880519

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate?
The IUPAC name of (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate (CID 142706898) is (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate.
What is the SMILES notation for (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate?
The canonical SMILES for (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate is CCCCC(CC)C(=O)OC1CCc2ccccc2C1=O.
What is the InChIKey of (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate?
The InChIKey is HUPSOQCZTXQOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-3-5-8-13(4-2)18(20)21-16-12-11-14-9-6-7-10-15(14)17(16)19/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3.
What are the key properties of (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate?
(1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate has a molecular weight of 288.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-ethylhexanoate is sourced from PubChem (CID 142706898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).