1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one

C15H18O2 — CID 81421321

IUPAC1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
SMILESCCC1(CC)C(=O)C2COc3ccccc3C21
InChIInChI=1S/C15H18O2/c1-3-15(4-2)13-10-7-5-6-8-12(10)17-9-11(13)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyACCUUBIIOQLGFR-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.17
Rot. Bonds2

About 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one

1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one (PubChem CID 81421321) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one.

Molecular Properties

Compound Name1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
PubChem CID81421321
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
SMILESCCC1(CC)C(=O)C2COc3ccccc3C21
InChIInChI=1S/C15H18O2/c1-3-15(4-2)13-10-7-5-6-8-12(10)17-9-11(13)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3
InChIKeyACCUUBIIOQLGFR-UHFFFAOYSA-N
XLogP3.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
CID 167682357
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
3-N,3-N-diethyl-3,4-dihydro-2H-chromene-3,4-diamine
CID 43184438
N-(2,3-dihydro-1-benzofuran-3-yl)ethanesulfonamide
CID 62065932
3,3-diethyl-4,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazine
CID 62519492
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 169308199
3-(4,4-diethylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 63160368
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79226973
N,1,1-trimethyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-amine
CID 81421466
N,N-dimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 45088771
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
The IUPAC name of 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one (CID 81421321) is 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one.
What is the SMILES notation for 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
The canonical SMILES for 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one is CCC1(CC)C(=O)C2COc3ccccc3C21.
What is the InChIKey of 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
The InChIKey is ACCUUBIIOQLGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-3-15(4-2)13-10-7-5-6-8-12(10)17-9-11(13)14(15)16/h5-8,11,13H,3-4,9H2,1-2H3.
What are the key properties of 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one is sourced from PubChem (CID 81421321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).