but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

C18H22O3 — CID 76855279

IUPACbut-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCC=CCOC(=O)CCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H22O3/c1-2-3-12-21-18(20)11-10-17(19)16-9-8-14-6-4-5-7-15(14)13-16/h2-3,8-9,13H,4-7,10-12H2,1H3
InChIKeyDYQBCDMFWJXDJP-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.65
Rot. Bonds6

About but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate

but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (PubChem CID 76855279) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.

Molecular Properties

Compound Namebut-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
PubChem CID76855279
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namebut-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
SMILESCC=CCOC(=O)CCC(=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H22O3/c1-2-3-12-21-18(20)11-10-17(19)16-9-8-14-6-4-5-7-15(14)13-16/h2-3,8-9,13H,4-7,10-12H2,1H3
InChIKeyDYQBCDMFWJXDJP-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31057130
N,N-dimethyl-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 82121263
4-amino-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 82341441
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46811350
ethyl 2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]acetate
CID 108807177
[2-[(3S)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 8559374
1-(2,3-dihydro-1H-inden-5-yl)-4-phenylbutane-1,4-dione
CID 90371119
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 33042636
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 35104816
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31615561
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55357288

Frequently Asked Questions

What is the IUPAC name of but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The IUPAC name of but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate (CID 76855279) is but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate.
What is the SMILES notation for but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The canonical SMILES for but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is CC=CCOC(=O)CCC(=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
The InChIKey is DYQBCDMFWJXDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-2-3-12-21-18(20)11-10-17(19)16-9-8-14-6-4-5-7-15(14)13-16/h2-3,8-9,13H,4-7,10-12H2,1H3.
What are the key properties of but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate?
but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate has a molecular weight of 286.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate is sourced from PubChem (CID 76855279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).