4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one

C12H12O2 — CID 81421647

IUPAC4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
SMILESCOc1ccc2c(c1)C1CC(=O)C1C2
InChIInChI=1S/C12H12O2/c1-14-8-3-2-7-4-11-10(6-12(11)13)9(7)5-8/h2-3,5,10-11H,4,6H2,1H3
InChIKeyXBWMMJYNXVCQCR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.92
Rot. Bonds1

About 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one

4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one (PubChem CID 81421647) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one.

Molecular Properties

Compound Name4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
PubChem CID81421647
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one
SMILESCOc1ccc2c(c1)C1CC(=O)C1C2
InChIInChI=1S/C12H12O2/c1-14-8-3-2-7-4-11-10(6-12(11)13)9(7)5-8/h2-3,5,10-11H,4,6H2,1H3
InChIKeyXBWMMJYNXVCQCR-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methoxy-2,2a,4,8b-tetrahydro-1H-cyclobuta[a]naphthalen-3-one
CID 14613768
(2aS,7aS)-2,2-dichloro-4-methoxy-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
CID 10106484
(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 86306624
(7S)-4-methoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylate
CID 7055849
(9aS)-6-methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 58294510
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
1-bromo-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79726232
1-chloro-7-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 79725548
6-methoxy-10-(4-methoxyphenyl)-3,3-dimethyl-2,4,4a,9,10,10a-hexahydro-1H-phenanthrene
CID 66652696
6-methoxy-2-methyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine 1-oxide
CID 79368004
(1S,9S,17S)-4-methoxy-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5-triene
CID 10106525
2-ethylsulfonyl-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79374666

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
The IUPAC name of 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one (CID 81421647) is 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one.
What is the SMILES notation for 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
The canonical SMILES for 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one is COc1ccc2c(c1)C1CC(=O)C1C2.
What is the InChIKey of 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
The InChIKey is XBWMMJYNXVCQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-14-8-3-2-7-4-11-10(6-12(11)13)9(7)5-8/h2-3,5,10-11H,4,6H2,1H3.
What are the key properties of 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one?
4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2a,7,7a-tetrahydrocyclobuta[a]inden-1-one is sourced from PubChem (CID 81421647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).