ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate

C17H22O4 — CID 83040061

IUPACethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate
SMILESCCCC(Oc1cccc2c1CCCC2=O)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-3-7-16(17(19)20-4-2)21-15-11-6-8-12-13(15)9-5-10-14(12)18/h6,8,11,16H,3-5,7,9-10H2,1-2H3
InChIKeyVTBTUNOSYUJLFR-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate

ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate (PubChem CID 83040061) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate
PubChem CID83040061
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Nameethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate
SMILESCCCC(Oc1cccc2c1CCCC2=O)C(=O)OCC
InChIInChI=1S/C17H22O4/c1-3-7-16(17(19)20-4-2)21-15-11-6-8-12-13(15)9-5-10-14(12)18/h6,8,11,16H,3-5,7,9-10H2,1-2H3
InChIKeyVTBTUNOSYUJLFR-UHFFFAOYSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]pentanoate
CID 83040077
N,N-diethyl-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propanamide
CID 65453882
N-butyl-2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]propanamide
CID 65454063
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455007
2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]-N-prop-2-enylpropanamide
CID 65453871
5-(2-hydroxy-2-methylbutoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 114493926
5-(2,2-difluoroethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455954
5-ethyl-3,4-dihydro-2H-naphthalen-1-one
CID 589817
ethyl 2-[2-(2-hydroxyethyl)phenoxy]pentanoate
CID 107711619
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
5-[(5-hydroxy-2-methylphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 123450059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate?
The IUPAC name of ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate (CID 83040061) is ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate.
What is the SMILES notation for ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate?
The canonical SMILES for ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate is CCCC(Oc1cccc2c1CCCC2=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate?
The InChIKey is VTBTUNOSYUJLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-7-16(17(19)20-4-2)21-15-11-6-8-12-13(15)9-5-10-14(12)18/h6,8,11,16H,3-5,7,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate?
ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate has a molecular weight of 290.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxy]pentanoate is sourced from PubChem (CID 83040061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).