methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate

C16H20O3 — CID 102085766

IUPACmethyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCCC1(CC)CCc2cc(C(=O)OC)ccc2C1=O
InChIInChI=1S/C16H20O3/c1-4-16(5-2)9-8-11-10-12(15(18)19-3)6-7-13(11)14(16)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyVRBNTNJAWXPWEB-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.41
Rot. Bonds3

About methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate

methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 102085766) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
PubChem CID102085766
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namemethyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCCC1(CC)CCc2cc(C(=O)OC)ccc2C1=O
InChIInChI=1S/C16H20O3/c1-4-16(5-2)9-8-11-10-12(15(18)19-3)6-7-13(11)14(16)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyVRBNTNJAWXPWEB-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
ethyl 2-[6-(4-amino-2-chlorophenyl)-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 89239936
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
methyl 1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxylate
CID 19354747
methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722983
methyl (6Z)-6-(cyclopentylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722546
2-(6-hydroxy-1-oxo-2-propyl-3,4-dihydronaphthalen-2-yl)acetic acid
CID 134828517
methyl 13-hydroxytricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene-4-carboxylate
CID 118619357

Frequently Asked Questions

What is the IUPAC name of methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate (CID 102085766) is methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate is CCC1(CC)CCc2cc(C(=O)OC)ccc2C1=O.
What is the InChIKey of methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is VRBNTNJAWXPWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-4-16(5-2)9-8-11-10-12(15(18)19-3)6-7-13(11)14(16)17/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 102085766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).