methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate

C17H18O3 — CID 66722983

IUPACmethyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(=CC1CCC1)C2=O
InChIInChI=1S/C17H18O3/c1-20-17(19)14-7-8-15-12(10-14)5-6-13(16(15)18)9-11-3-2-4-11/h7-11H,2-6H2,1H3
InChIKeyOFKORLBDQQHADS-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.33
Rot. Bonds2

About methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate

methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate (PubChem CID 66722983) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
PubChem CID66722983
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(=CC1CCC1)C2=O
InChIInChI=1S/C17H18O3/c1-20-17(19)14-7-8-15-12(10-14)5-6-13(16(15)18)9-11-3-2-4-11/h7-11H,2-6H2,1H3
InChIKeyOFKORLBDQQHADS-UHFFFAOYSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (6Z)-6-(cyclopentylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722546
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl 6-[(2-methyl-1,3-thiazol-5-yl)methylidene]-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 66722648
2-(cyclobutylmethylidene)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
CID 170649253
methyl 6-(2,4-difluorophenyl)-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylate
CID 163262627
methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
CID 86071683
methyl 6,6-diethyl-5-oxo-7,8-dihydronaphthalene-2-carboxylate
CID 102085766
methyl 3-(cyclopenten-1-ylmethylidene)-4-oxochromene-7-carboxylate
CID 66722625
4-[(Z)-(6-methoxy-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzoic acid
CID 9447278
(6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl)azanium
CID 163859823
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
6-(cyclohexylmethylidene)-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 2737840

Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate (CID 66722983) is methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(=CC1CCC1)C2=O.
What is the InChIKey of methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
The InChIKey is OFKORLBDQQHADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-20-17(19)14-7-8-15-12(10-14)5-6-13(16(15)18)9-11-3-2-4-11/h7-11H,2-6H2,1H3.
What are the key properties of methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate?
methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclobutylmethylidene)-5-oxo-7,8-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 66722983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).