(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate

C14H12O4 — CID 15140830

IUPAC(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
SMILESCC(=O)OC1CC2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H12O4/c1-7(15)18-11-6-10-12(11)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,10-12H,6H2,1H3
InChIKeyLTEXJCQMTUTNGT-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.63
Rot. Bonds1

About (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate

(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate (PubChem CID 15140830) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate.

Molecular Properties

Compound Name(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
PubChem CID15140830
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
SMILESCC(=O)OC1CC2C(=O)c3ccccc3C(=O)C12
InChIInChI=1S/C14H12O4/c1-7(15)18-11-6-10-12(11)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,10-12H,6H2,1H3
InChIKeyLTEXJCQMTUTNGT-UHFFFAOYSA-N
XLogP1.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
CID 539205
(2S,2aS,8aR)-2-(4-methoxyphenyl)-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalene-3,8-dione
CID 102247086
[(1S,4S,6R,7R)-8,9-diphenyl-4-tricyclo[4.3.0.03,7]non-8-enyl] acetate
CID 102064517
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
CID 134849753
[2-(4-tert-butylphenyl)cyclopropyl] acetate
CID 175297807
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(2S,3R,4S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-2-methyloxan-4-yl] acetate
CID 170261454
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633
[5-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-3-yl] acetate
CID 10805336
[1-(1,3-dioxoisoindol-2-yl)-2,3-dihydro-1H-inden-2-yl] acetate
CID 139247553

Frequently Asked Questions

What is the IUPAC name of (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate?
The IUPAC name of (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate (CID 15140830) is (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate.
What is the SMILES notation for (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate?
The canonical SMILES for (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate is CC(=O)OC1CC2C(=O)c3ccccc3C(=O)C12.
What is the InChIKey of (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate?
The InChIKey is LTEXJCQMTUTNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-7(15)18-11-6-10-12(11)14(17)9-5-3-2-4-8(9)13(10)16/h2-5,10-12H,6H2,1H3.
What are the key properties of (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate?
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate has a molecular weight of 244.25 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate is sourced from PubChem (CID 15140830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).